5-[2,6-di(carbazol-9-yl)phenyl]-2-[2-(N-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]anilino)carbazol-9-yl]pyridine-4-carbonitrile

C68H46N8 — CID 169289005

About 5-[2,6-di(carbazol-9-yl)phenyl]-2-[2-(N-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]anilino)carbazol-9-yl]pyridine-4-carbonitrile

5-[2,6-di(carbazol-9-yl)phenyl]-2-[2-(N-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]anilino)carbazol-9-yl]pyridine-4-carbonitrile (PubChem CID 169289005) has the molecular formula C68H46N8 and a molecular weight of 975.17 g/mol. Its IUPAC name is 5-[2,6-di(carbazol-9-yl)phenyl]-2-[2-(N-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]anilino)carbazol-9-yl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[2,6-di(carbazol-9-yl)phenyl]-2-[2-(N-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]anilino)carbazol-9-yl]pyridine-4-carbonitrile
• PubChem CID: 169289005
• Molecular Formula: C68H46N8
• Molecular Weight: 975.17 g/mol
• Exact Mass: 974.38
• IUPAC Name: 5-[2,6-di(carbazol-9-yl)phenyl]-2-[2-(N-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]anilino)carbazol-9-yl]pyridine-4-carbonitrile
• SMILES: CN1CN(c2cccc(N(c3ccccc3)c3ccc4c5ccccc5n(-c5cc(C#N)c(-c6c(-n7c8ccccc8c8ccccc87)cccc6-n6c7ccccc7c7ccccc76)cn5)c4c3)c2)c2ccccc21
• InChI: InChI=1S/C68H46N8/c1-71-44-72(63-34-16-15-33-62(63)71)47-21-17-22-48(40-47)73(46-19-3-2-4-20-46)49-37-38-55-54-27-9-14-32-61(54)76(66(55)41-49)67-39-45(42-69)56(43-70-67)68-64(74-57-28-10-5-23-50(57)51-24-6-11-29-58(51)74)35-18-36-65(68)75-59-30-12-7-25-52(59)53-26-8-13-31-60(53)75/h2-41,43H,44H2,1H3
• InChIKey: LAFMMRZTWAOCDZ-UHFFFAOYSA-N
• XLogP: 16.93
• TPSA: 61.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.17
LogP ≤ 5	16.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-di(carbazol-9-yl)phenyl]-2-[2-(N-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]anilino)carbazol-9-yl]pyridine-4-carbonitrile?

The IUPAC name of 5-[2,6-di(carbazol-9-yl)phenyl]-2-[2-(N-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]anilino)carbazol-9-yl]pyridine-4-carbonitrile (CID 169289005) is 5-[2,6-di(carbazol-9-yl)phenyl]-2-[2-(N-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]anilino)carbazol-9-yl]pyridine-4-carbonitrile.

What is the SMILES notation for 5-[2,6-di(carbazol-9-yl)phenyl]-2-[2-(N-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]anilino)carbazol-9-yl]pyridine-4-carbonitrile?

The canonical SMILES for 5-[2,6-di(carbazol-9-yl)phenyl]-2-[2-(N-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]anilino)carbazol-9-yl]pyridine-4-carbonitrile is CN1CN(c2cccc(N(c3ccccc3)c3ccc4c5ccccc5n(-c5cc(C#N)c(-c6c(-n7c8ccccc8c8ccccc87)cccc6-n6c7ccccc7c7ccccc76)cn5)c4c3)c2)c2ccccc21.

What is the InChIKey of 5-[2,6-di(carbazol-9-yl)phenyl]-2-[2-(N-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]anilino)carbazol-9-yl]pyridine-4-carbonitrile?

The InChIKey is LAFMMRZTWAOCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46N8/c1-71-44-72(63-34-16-15-33-62(63)71)47-21-17-22-48(40-47)73(46-19-3-2-4-20-46)49-37-38-55-54-27-9-14-32-61(54)76(66(55)41-49)67-39-45(42-69)56(43-70-67)68-64(74-57-28-10-5-23-50(57)51-24-6-11-29-58(51)74)35-18-36-65(68)75-59-30-12-7-25-52(59)53-26-8-13-31-60(53)75/h2-41,43H,44H2,1H3.

What are the key properties of 5-[2,6-di(carbazol-9-yl)phenyl]-2-[2-(N-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]anilino)carbazol-9-yl]pyridine-4-carbonitrile?

5-[2,6-di(carbazol-9-yl)phenyl]-2-[2-(N-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]anilino)carbazol-9-yl]pyridine-4-carbonitrile has a molecular weight of 975.17 g/mol, XLogP of 16.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-di(carbazol-9-yl)phenyl]-2-[2-(N-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]anilino)carbazol-9-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 169289005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).