9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

C45H27N5 — CID 167280770

About 9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 167280770) has the molecular formula C45H27N5 and a molecular weight of 637.75 g/mol. Its IUPAC name is 9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 167280770
• Molecular Formula: C45H27N5
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.23
• IUPAC Name: 9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
• SMILES: N#Cc1cc(-c2cccc(-n3c4c(c5ccccc53)C=CCC4)c2)cc(-c2ccc(C#N)cc2-n2c3ccccc3c3cc(C#N)ccc32)c1
• InChI: InChI=1S/C45H27N5/c46-26-29-17-19-44-40(22-29)39-12-3-6-15-43(39)50(44)45-23-30(27-47)16-18-36(45)34-21-31(28-48)20-33(24-34)32-8-7-9-35(25-32)49-41-13-4-1-10-37(41)38-11-2-5-14-42(38)49/h1-4,6-13,15-25H,5,14H2
• InChIKey: QCUVNZOZGUOOOT-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 81.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.75
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (CID 167280770) is 9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is N#Cc1cc(-c2cccc(-n3c4c(c5ccccc53)C=CCC4)c2)cc(-c2ccc(C#N)cc2-n2c3ccccc3c3cc(C#N)ccc32)c1.

What is the InChIKey of 9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?

The InChIKey is QCUVNZOZGUOOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5/c46-26-29-17-19-44-40(22-29)39-12-3-6-15-43(39)50(44)45-23-30(27-47)16-18-36(45)34-21-31(28-48)20-33(24-34)32-8-7-9-35(25-32)49-41-13-4-1-10-37(41)38-11-2-5-14-42(38)49/h1-4,6-13,15-25H,5,14H2.

What are the key properties of 9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?

9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 637.75 g/mol, XLogP of 10.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-cyano-2-[3-cyano-5-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 167280770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).