6-[2,3,5,6-tetra(carbazol-9-yl)-4-(3,6-dimethoxycarbazol-9-yl)phenyl]pyridine-3-carbonitrile

C74H47N7O2 — CID 155138629

About 6-[2,3,5,6-tetra(carbazol-9-yl)-4-(3,6-dimethoxycarbazol-9-yl)phenyl]pyridine-3-carbonitrile

6-[2,3,5,6-tetra(carbazol-9-yl)-4-(3,6-dimethoxycarbazol-9-yl)phenyl]pyridine-3-carbonitrile (PubChem CID 155138629) has the molecular formula C74H47N7O2 and a molecular weight of 1066.24 g/mol. Its IUPAC name is 6-[2,3,5,6-tetra(carbazol-9-yl)-4-(3,6-dimethoxycarbazol-9-yl)phenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2,3,5,6-tetra(carbazol-9-yl)-4-(3,6-dimethoxycarbazol-9-yl)phenyl]pyridine-3-carbonitrile
• PubChem CID: 155138629
• Molecular Formula: C74H47N7O2
• Molecular Weight: 1066.24 g/mol
• Exact Mass: 1065.38
• IUPAC Name: 6-[2,3,5,6-tetra(carbazol-9-yl)-4-(3,6-dimethoxycarbazol-9-yl)phenyl]pyridine-3-carbonitrile
• SMILES: COc1ccc2c(c1)c1cc(OC)ccc1n2-c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-c2ccc(C#N)cn2)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C74H47N7O2/c1-82-46-36-39-67-56(41-46)57-42-47(83-2)37-40-68(57)81(67)74-72(79-63-31-15-7-23-52(63)53-24-8-16-32-64(53)79)70(77-59-27-11-3-19-48(59)49-20-4-12-28-60(49)77)69(58-38-35-45(43-75)44-76-58)71(78-61-29-13-5-21-50(61)51-22-6-14-30-62(51)78)73(74)80-65-33-17-9-25-54(65)55-26-10-18-34-66(55)80/h3-42,44H,1-2H3
• InChIKey: PSKXGHDFNVQQIT-UHFFFAOYSA-N
• XLogP: 18.12
• TPSA: 79.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.24
LogP ≤ 5	18.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[2,3,5,6-tetra(carbazol-9-yl)-4-(3,6-dimethoxycarbazol-9-yl)phenyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[2,3,5,6-tetra(carbazol-9-yl)-4-(3,6-dimethoxycarbazol-9-yl)phenyl]pyridine-3-carbonitrile (CID 155138629) is 6-[2,3,5,6-tetra(carbazol-9-yl)-4-(3,6-dimethoxycarbazol-9-yl)phenyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[2,3,5,6-tetra(carbazol-9-yl)-4-(3,6-dimethoxycarbazol-9-yl)phenyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[2,3,5,6-tetra(carbazol-9-yl)-4-(3,6-dimethoxycarbazol-9-yl)phenyl]pyridine-3-carbonitrile is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-c2ccc(C#N)cn2)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 6-[2,3,5,6-tetra(carbazol-9-yl)-4-(3,6-dimethoxycarbazol-9-yl)phenyl]pyridine-3-carbonitrile?

The InChIKey is PSKXGHDFNVQQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H47N7O2/c1-82-46-36-39-67-56(41-46)57-42-47(83-2)37-40-68(57)81(67)74-72(79-63-31-15-7-23-52(63)53-24-8-16-32-64(53)79)70(77-59-27-11-3-19-48(59)49-20-4-12-28-60(49)77)69(58-38-35-45(43-75)44-76-58)71(78-61-29-13-5-21-50(61)51-22-6-14-30-62(51)78)73(74)80-65-33-17-9-25-54(65)55-26-10-18-34-66(55)80/h3-42,44H,1-2H3.

What are the key properties of 6-[2,3,5,6-tetra(carbazol-9-yl)-4-(3,6-dimethoxycarbazol-9-yl)phenyl]pyridine-3-carbonitrile?

6-[2,3,5,6-tetra(carbazol-9-yl)-4-(3,6-dimethoxycarbazol-9-yl)phenyl]pyridine-3-carbonitrile has a molecular weight of 1066.24 g/mol, XLogP of 18.12, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2,3,5,6-tetra(carbazol-9-yl)-4-(3,6-dimethoxycarbazol-9-yl)phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 155138629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).