9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1,6-dicarbonitrile

C46H24N6 — CID 155081790

About 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1,6-dicarbonitrile

9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1,6-dicarbonitrile (PubChem CID 155081790) has the molecular formula C46H24N6 and a molecular weight of 660.74 g/mol. Its IUPAC name is 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1,6-dicarbonitrile.

Molecular Properties

• Compound Name: 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1,6-dicarbonitrile
• PubChem CID: 155081790
• Molecular Formula: C46H24N6
• Molecular Weight: 660.74 g/mol
• Exact Mass: 660.21
• IUPAC Name: 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1,6-dicarbonitrile
• SMILES: N#Cc1cc(-c2cccc(-c3ccccc3-n3c4ccc(C#N)cc4c4cccc(C#N)c43)c2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1
• InChI: InChI=1S/C46H24N6/c47-25-29-15-17-44-40(21-29)38-11-2-4-14-43(38)51(44)36-20-31(27-49)19-35(24-36)32-7-5-8-33(23-32)37-10-1-3-13-42(37)52-45-18-16-30(26-48)22-41(45)39-12-6-9-34(28-50)46(39)52/h1-24H
• InChIKey: QXHMMTBHJCTUCB-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 105.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.74
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1,6-dicarbonitrile?

The IUPAC name of 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1,6-dicarbonitrile (CID 155081790) is 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1,6-dicarbonitrile.

What is the SMILES notation for 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1,6-dicarbonitrile?

The canonical SMILES for 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1,6-dicarbonitrile is N#Cc1cc(-c2cccc(-c3ccccc3-n3c4ccc(C#N)cc4c4cccc(C#N)c43)c2)cc(-n2c3ccccc3c3cc(C#N)ccc32)c1.

What is the InChIKey of 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1,6-dicarbonitrile?

The InChIKey is QXHMMTBHJCTUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24N6/c47-25-29-15-17-44-40(21-29)38-11-2-4-14-43(38)51(44)36-20-31(27-49)19-35(24-36)32-7-5-8-33(23-32)37-10-1-3-13-42(37)52-45-18-16-30(26-48)22-41(45)39-12-6-9-34(28-50)46(39)52/h1-24H.

What are the key properties of 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1,6-dicarbonitrile?

9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1,6-dicarbonitrile has a molecular weight of 660.74 g/mol, XLogP of 10.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[3-[3-cyano-5-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1,6-dicarbonitrile is sourced from PubChem (CID 155081790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).