4,4,4,4-(Porphine-5,10,15,20-tetrayl)tetrakis(benzoic acid)

• CAS: 14609-54-2
• Catalog Number: ACM14609542-5
• Category: Organic & Printed Electronics
• Molecular Weight: 790.77
• Molecular Formula: C48H30N4O8
• Synonyms: meso-Tetra(4-carboxyphenyl)porphine; Tetrakis(4-carboxyphenyl)porphyrin
• IUPAC Name: 4-[10,15,20-tris(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
• Canonical SMILES: C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C(=O)O)C=C4)C9=CC=C(C=C9)C(=O)O)N3)C(=O)O
• InChI: HHDUMDVQUCBCEY-UHFFFAOYSA-N
• InChI Key: InChI=1S/C48H30N4O8/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58/h1-24,49,52H,(H,53,54)(H,55,56)(H,57,58)(H,59,60)
• Melting Point: >300 °C
• Appearance: Purple powder
• Complexity: 1310
• Covalently-Bonded Unit Count: 1
• Exact Mass: 790.20636393
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Heavy Atom Count: 60
• Hydrogen Bond Acceptor Count: 10
• Hydrogen Bond Donor Count: 6
• Monoisotopic Mass: 790.20636393
• Rotatable Bond Count: 8
• Topological Polar Surface Area: 207 Ų
• UNII: E9892W6IMC

Custom Q&A

What is the molecular formula of the compound?

The molecular formula of the compound is C48H30N4O8.

What is the synonyms of the compound?

The synonyms of the compound include meso-Tetra(4-carboxyphenyl)porphine, 4,4,4,4-(POrphine-5,10,15,20-tetrayl)tetrakis(benzoic acid), Tetrakis (4-carboxyphenyl) porphyrin, and Tetracarboxyphenylporphine.

What is the molecular weight of the compound?

The molecular weight of the compound is 790.8 g/mol.

When was the compound created?

The compound was created on November 24, 2014.

When was the compound last modified?

The compound was last modified on December 2, 2023.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 4-[10,15,20-tris(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

What is the InChIKey of the compound?

The InChIKey of the compound is HHDUMDVQUCBCEY-UHFFFAOYSA-N.

What is the Canonical SMILES of the compound?

The Canonical SMILES of the compound is C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C(=O)O)C=C4)C9=CC=C(C=C9)C(=O)O)N3)C(=O)O.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value of the compound is 8.5.

How many hydrogen bond acceptor counts does the compound have?

The compound has 10 hydrogen bond acceptor counts.

Synthetic Use

Downstream Synthesis Route 1

• 67-56-1
• 14609-54-2

• 22112-83-0

Reference: [1]Magnetic Resonance in Chemistry,1990,vol. 28,p. 1051 - 1057
[2]Journal of the Chilean Chemical Society,2017,vol. 62,p. 3381 - 3385

Downstream Synthesis Route 2

• 14609-54-2
• 623-25-6

• 139328-06-6

Reference: [1]Kamogawa, Hiroyoshi; Koga, Kazuhi
[Bulletin of the Chemical Society of Japan, 1992, vol. 65, # 1, p. 301 - 303]

* For details of the synthesis route, please refer to the original source to ensure accuracy.