Violanthrone-79

• CAS: 85652-50-2
• Catalog Number: ACM85652502
• Category: Other Products
• Molecular Weight: 712.9g/mol
• Molecular Formula: C50H48O4
• IUPAC Name: 30,34-dioctoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione
• Canonical SMILES: CCCCCCCCOC1=C2C3=C(C=CC4=C3C(=C1)C5=CC=CC=C5C4=O)C6=C7C2=C(C=C8C7=C(C=C6)C(=O)C9=CC=CC=C98)OCCCCCCCC
• InChI: InChI=1S/C50H48O4/c1-3-5-7-9-11-17-27-53-41-29-39-31-19-13-15-21-35(31)49(51)37-25-23-33-34-24-26-38-44-40(32-20-14-16-22-36(32)50(38)52)30-42(54-28-18-12-10-8-6-4-2)48(46(34)44)47(41)45(33)43(37)39/h13-16,19-26,29-30H,3-12,17-18,27-28H2,1-2H3
• InChI Key: LLPQZABTDLOYAL-UHFFFAOYSA-N
• Melting Point: 193-196°C(lit.)
• Complexity: 1180
• Covalently-Bonded Unit Count: 1
• Exact Mass: 712.35526g/mol
• Formal Charge: 0
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Heavy Atom Count: 54
• Monoisotopic Mass: 712.35526g/mol
• Rotatable Bond Count: 16
• XLogP3: 14.8

Custom Q&A

What is the molecular formula of Violanthrone-79 according to the reference?

The molecular formula of Violanthrone-79 is C50H48O4.

When was Violanthrone-79 created and modified?

Violanthrone-79 was created on July 16, 2007, and modified on December 30, 2023.

What is the molecular weight of Violanthrone-79?

The molecular weight of Violanthrone-79 is 712.9 g/mol.

What is the IUPAC name of Violanthrone-79?

The IUPAC name of Violanthrone-79 is 30,34-dioctoxynonacyclo[18.10.2.2 2,5 .0 3,16 .0 4,13 .0 6,11 .0 17,31 .0 22,27 .0 28,32 ]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione.

What is the Canonical SMILES representation of Violanthrone-79?

The Canonical SMILES representation of Violanthrone-79 is CCCCCCCCOC1=C2C3=C(C=CC4=C3C(=C1)C5=CC=CC=C5C4=O)C6=C7C2=C(C=C8C7=C(C=C6)C(=O)C9=CC=CC=C98)OCCCCCCCC.

What is the InChIKey of Violanthrone-79?

The InChIKey of Violanthrone-79 is LLPQZABTDLOYAL-UHFFFAOYSA-N.

How many hydrogen bond acceptors are there in Violanthrone-79?

There are 4 hydrogen bond acceptors in Violanthrone-79.

What is the XLogP3-AA value of Violanthrone-79?

The XLogP3-AA value of Violanthrone-79 is 14.8.

Is Violanthrone-79 a canonicalized compound according to the reference?

Yes, Violanthrone-79 is a canonicalized compound.

What is the topological polar surface area of Violanthrone-79?

The topological polar surface area of Violanthrone-79 is 52.6 Ų.