3-carbazol-9-yl-6-[4-[2-(6-cyano-9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile

C46H29N5 — CID 155086208

About 3-carbazol-9-yl-6-[4-[2-(6-cyano-9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile

3-carbazol-9-yl-6-[4-[2-(6-cyano-9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile (PubChem CID 155086208) has the molecular formula C46H29N5 and a molecular weight of 651.77 g/mol. Its IUPAC name is 3-carbazol-9-yl-6-[4-[2-(6-cyano-9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile.

Molecular Properties

• Compound Name: 3-carbazol-9-yl-6-[4-[2-(6-cyano-9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
• PubChem CID: 155086208
• Molecular Formula: C46H29N5
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.24
• IUPAC Name: 3-carbazol-9-yl-6-[4-[2-(6-cyano-9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
• SMILES: CC12C=CC=CC1c1cc(C#N)ccc1N2c1ccccc1-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)c(C#N)c2C#N)cc1
• InChI: InChI=1S/C46H29N5/c1-46-25-9-8-13-40(46)37-26-30(27-47)17-23-45(37)51(46)44-16-7-2-10-34(44)32-20-18-31(19-21-32)33-22-24-43(39(29-49)38(33)28-48)50-41-14-5-3-11-35(41)36-12-4-6-15-42(36)50/h2-26,40H,1H3
• InChIKey: IZHNDGKZKXGEOW-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 79.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-6-[4-[2-(6-cyano-9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile?

The IUPAC name of 3-carbazol-9-yl-6-[4-[2-(6-cyano-9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile (CID 155086208) is 3-carbazol-9-yl-6-[4-[2-(6-cyano-9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile.

What is the SMILES notation for 3-carbazol-9-yl-6-[4-[2-(6-cyano-9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile?

The canonical SMILES for 3-carbazol-9-yl-6-[4-[2-(6-cyano-9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile is CC12C=CC=CC1c1cc(C#N)ccc1N2c1ccccc1-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)c(C#N)c2C#N)cc1.

What is the InChIKey of 3-carbazol-9-yl-6-[4-[2-(6-cyano-9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile?

The InChIKey is IZHNDGKZKXGEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5/c1-46-25-9-8-13-40(46)37-26-30(27-47)17-23-45(37)51(46)44-16-7-2-10-34(44)32-20-18-31(19-21-32)33-22-24-43(39(29-49)38(33)28-48)50-41-14-5-3-11-35(41)36-12-4-6-15-42(36)50/h2-26,40H,1H3.

What are the key properties of 3-carbazol-9-yl-6-[4-[2-(6-cyano-9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile?

3-carbazol-9-yl-6-[4-[2-(6-cyano-9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile has a molecular weight of 651.77 g/mol, XLogP of 10.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbazol-9-yl-6-[4-[2-(6-cyano-9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 155086208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).