4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile

C74H54N6O — CID 139368536

About 4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile

4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile (PubChem CID 139368536) has the molecular formula C74H54N6O and a molecular weight of 1043.29 g/mol. Its IUPAC name is 4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile
• PubChem CID: 139368536
• Molecular Formula: C74H54N6O
• Molecular Weight: 1043.29 g/mol
• Exact Mass: 1042.44
• IUPAC Name: 4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile
• SMILES: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-c2ccc3c(c2)oc2ncccc23)c1-n1c2ccc(C)cc2c2cc(C)ccc21
• InChI: InChI=1S/C74H54N6O/c1-40-11-21-60-51(30-40)52-31-41(2)12-22-61(52)77(60)70-59(39-75)71(78-62-23-13-42(3)32-53(62)54-33-43(4)14-24-63(54)78)73(80-66-27-17-46(7)36-57(66)58-37-47(8)18-28-67(58)80)69(48-19-20-49-50-10-9-29-76-74(50)81-68(49)38-48)72(70)79-64-25-15-44(5)34-55(64)56-35-45(6)16-26-65(56)79/h9-38H,1-8H3
• InChIKey: QFTXZNRCHQRJMU-UHFFFAOYSA-N
• XLogP: 19.38
• TPSA: 69.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.29
LogP ≤ 5	19.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile?

The IUPAC name of 4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile (CID 139368536) is 4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile.

What is the SMILES notation for 4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile?

The canonical SMILES for 4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-c2ccc3c(c2)oc2ncccc23)c1-n1c2ccc(C)cc2c2cc(C)ccc21.

What is the InChIKey of 4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile?

The InChIKey is QFTXZNRCHQRJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H54N6O/c1-40-11-21-60-51(30-40)52-31-41(2)12-22-61(52)77(60)70-59(39-75)71(78-62-23-13-42(3)32-53(62)54-33-43(4)14-24-63(54)78)73(80-66-27-17-46(7)36-57(66)58-37-47(8)18-28-67(58)80)69(48-19-20-49-50-10-9-29-76-74(50)81-68(49)38-48)72(70)79-64-25-15-44(5)34-55(64)56-35-45(6)16-26-65(56)79/h9-38H,1-8H3.

What are the key properties of 4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile?

4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile has a molecular weight of 1043.29 g/mol, XLogP of 19.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-([1]benzofuro[2,3-b]pyridin-7-yl)-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 139368536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).