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• CAS: 1013405-24-7
• Catalog Number: ACM1013405247
• Category: Organic Light Emitting Diode (OLED)
• Molecular Weight: 561.67 g/mol
• Molecular Formula: C41H27N3
• Synonyms: 2,6-Bis(3-(9H-carbazol-9-yl)phenyl)pyridine
• IUPAC Name: 9-[3-[6-(3-carbazol-9-ylphenyl)pyridin-2-yl]phenyl]carbazole
• Canonical SMILES: C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC=CC(=C4)C5=NC(=CC=C5)C6=CC(=CC=C6)N7C8=CC=CC=C8C9=CC=CC=C97
• InChI: InChI=1S/C41H27N3/c1-5-22-38-32(16-1)33-17-2-6-23-39(33)43(38)30-14-9-12-28(26-30)36-20-11-21-37(42-36)29-13-10-15-31(27-29)44-40-24-7-3-18-34(40)35-19-4-8-25-41(35)44/h1-27H
• InChI Key: UFWDOFZYKRDHPB-UHFFFAOYSA-N
• Boiling Point: 228.0 - 232.0 °C
• Density: 1.21 g/ml
• Solubility: Toluene, Chloroform
• Storage: room temp
• Complexity: 848
• Covalently-Bonded Unit Count: 1
• Exact Mass: 561.220498g/mol
• Formal Charge: 0
• Grade: Sublimed >99% / Unsublimed >98%
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Heavy Atom Count: 44
• MDL Number: MFCD20275106
• Monoisotopic Mass: 561.220498g/mol
• PL Peak: 410 nm (in CH2Cl2)
• Rotatable Bond Count: 4
• TGA: >370 ℃ (0.5% weight loss)
• UV Peak: 239, 292 nm (in CH2Cl2)
• XLogP3: 10.3

Custom Q&A

What is the molecular formula of the compound?

The molecular formula of the compound is C41H27N3.

What is the molecular weight of the compound?

The molecular weight of the compound is 561.7 g/mol.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 9-[3-[6-(3-carbazol-9-ylphenyl)pyridin-2-yl]phenyl]carbazole.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C41H27N3/c1-5-22-38-32(16-1)33-17-2-6-23-39(33)43(38)30-14-9-12-28(26-30)36-20-11-21-37(42-36)29-13-10-15-31(27-29)44-40-24-7-3-18-34(40)35-19-4-8-25-41(35)44/h1-27H.

What is the InChIKey of the compound?

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

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC=CC(=C4)C5=NC(=CC=C5)C6=CC(=CC=C6)N7C8=CC=CC=C8C9=CC=CC=C97.

What is the CAS number of the compound?

The CAS number of the compound is 1013405-24-7.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value of the compound is 10.3.

How many hydrogen bond donor count does the compound have?

The compound has 0 hydrogen bond donor count.

How many rotatable bond count does the compound have?

The compound has 4 rotatable bond count.

Synthetic Use

Upstream Synthesis Route 1

• 626-05-1
• 870119-58-7

• 1013405-24-7

Reference: [1]Chemistry of Materials,2011,vol. 23,p. 274 - 284

Upstream Synthesis Route 2

• 185112-61-2

• 1013405-24-7

Reference: [1]Chemistry of Materials,2011,vol. 23,p. 274 - 284

Upstream Synthesis Route 3

• 591-18-4

• 1013405-24-7

Reference: [1]Su, Shi-Jian; Cai, Chao; Kido, Junji
[Chemistry of Materials, 2011, vol. 23, # 2, p. 274 - 284]