4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile

C64H46N4 — CID 134302157

About 4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile

4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile (PubChem CID 134302157) has the molecular formula C64H46N4 and a molecular weight of 871.10 g/mol. Its IUPAC name is 4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile.

Molecular Properties

• Compound Name: 4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile
• PubChem CID: 134302157
• Molecular Formula: C64H46N4
• Molecular Weight: 871.10 g/mol
• Exact Mass: 870.37
• IUPAC Name: 4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile
• SMILES: Cc1ccc(-c2ccc3c4ccc(-c5ccc(C)cc5)cc4n(-c4cc(C#N)c(-c5ccncc5)cc4-n4c5cc(-c6ccc(C)cc6)ccc5c5ccc(-c6ccc(C)cc6)cc54)c3c2)cc1
• InChI: InChI=1S/C64H46N4/c1-40-5-13-44(14-6-40)49-21-25-54-55-26-22-50(45-15-7-41(2)8-16-45)34-60(55)67(59(54)33-49)63-37-53(39-65)58(48-29-31-66-32-30-48)38-64(63)68-61-35-51(46-17-9-42(3)10-18-46)23-27-56(61)57-28-24-52(36-62(57)68)47-19-11-43(4)12-20-47/h5-38H,1-4H3
• InChIKey: NNUXSONVKSVYIA-UHFFFAOYSA-N
• XLogP: 16.72
• TPSA: 46.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.10
LogP ≤ 5	16.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile?

The IUPAC name of 4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile (CID 134302157) is 4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile.

What is the SMILES notation for 4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile?

The canonical SMILES for 4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile is Cc1ccc(-c2ccc3c4ccc(-c5ccc(C)cc5)cc4n(-c4cc(C#N)c(-c5ccncc5)cc4-n4c5cc(-c6ccc(C)cc6)ccc5c5ccc(-c6ccc(C)cc6)cc54)c3c2)cc1.

What is the InChIKey of 4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile?

The InChIKey is NNUXSONVKSVYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46N4/c1-40-5-13-44(14-6-40)49-21-25-54-55-26-22-50(45-15-7-41(2)8-16-45)34-60(55)67(59(54)33-49)63-37-53(39-65)58(48-29-31-66-32-30-48)38-64(63)68-61-35-51(46-17-9-42(3)10-18-46)23-27-56(61)57-28-24-52(36-62(57)68)47-19-11-43(4)12-20-47/h5-38H,1-4H3.

What are the key properties of 4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile?

4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile has a molecular weight of 871.10 g/mol, XLogP of 16.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 134302157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).