N-(2-cyclohexa-1,3-dien-1-yl-6-phenylphenyl)-9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-[3-(3-phenyl-2H-benzimidazol-2-ylium-1-yl)phenyl]carbazol-2-amine

C62H48N5+ — CID 168748456

About N-(2-cyclohexa-1,3-dien-1-yl-6-phenylphenyl)-9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-[3-(3-phenyl-2H-benzimidazol-2-ylium-1-yl)phenyl]carbazol-2-amine

N-(2-cyclohexa-1,3-dien-1-yl-6-phenylphenyl)-9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-[3-(3-phenyl-2H-benzimidazol-2-ylium-1-yl)phenyl]carbazol-2-amine (PubChem CID 168748456) has the molecular formula C62H48N5+ and a molecular weight of 863.10 g/mol. Its IUPAC name is N-(2-cyclohexa-1,3-dien-1-yl-6-phenylphenyl)-9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-[3-(3-phenyl-2H-benzimidazol-2-ylium-1-yl)phenyl]carbazol-2-amine.

Molecular Properties

• Compound Name: N-(2-cyclohexa-1,3-dien-1-yl-6-phenylphenyl)-9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-[3-(3-phenyl-2H-benzimidazol-2-ylium-1-yl)phenyl]carbazol-2-amine
• PubChem CID: 168748456
• Molecular Formula: C62H48N5+
• Molecular Weight: 863.10 g/mol
• Exact Mass: 862.39
• IUPAC Name: N-(2-cyclohexa-1,3-dien-1-yl-6-phenylphenyl)-9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-[3-(3-phenyl-2H-benzimidazol-2-ylium-1-yl)phenyl]carbazol-2-amine
• SMILES: Cc1cccc(C)c1-c1ccnc(-n2c3ccccc3c3ccc(N(c4cccc(-n5[cH+]n(-c6ccccc6)c6ccccc65)c4)c4c(C5=CC=CCC5)cccc4-c4ccccc4)cc32)c1
• InChI: InChI=1S/C62H48N5/c1-43-19-16-20-44(2)61(43)47-37-38-63-60(39-47)67-56-32-13-12-29-54(56)55-36-35-51(41-59(55)67)66(62-52(45-21-6-3-7-22-45)30-18-31-53(62)46-23-8-4-9-24-46)50-28-17-27-49(40-50)65-42-64(48-25-10-5-11-26-48)57-33-14-15-34-58(57)65/h3-8,10-23,25-42H,9,24H2,1-2H3/q+1
• InChIKey: MDBSEVJKLWUPTR-UHFFFAOYSA-N
• XLogP: 16.35
• TPSA: 30.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.10
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexa-1,3-dien-1-yl-6-phenylphenyl)-9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-[3-(3-phenyl-2H-benzimidazol-2-ylium-1-yl)phenyl]carbazol-2-amine?

The IUPAC name of N-(2-cyclohexa-1,3-dien-1-yl-6-phenylphenyl)-9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-[3-(3-phenyl-2H-benzimidazol-2-ylium-1-yl)phenyl]carbazol-2-amine (CID 168748456) is N-(2-cyclohexa-1,3-dien-1-yl-6-phenylphenyl)-9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-[3-(3-phenyl-2H-benzimidazol-2-ylium-1-yl)phenyl]carbazol-2-amine.

What is the SMILES notation for N-(2-cyclohexa-1,3-dien-1-yl-6-phenylphenyl)-9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-[3-(3-phenyl-2H-benzimidazol-2-ylium-1-yl)phenyl]carbazol-2-amine?

The canonical SMILES for N-(2-cyclohexa-1,3-dien-1-yl-6-phenylphenyl)-9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-[3-(3-phenyl-2H-benzimidazol-2-ylium-1-yl)phenyl]carbazol-2-amine is Cc1cccc(C)c1-c1ccnc(-n2c3ccccc3c3ccc(N(c4cccc(-n5[cH+]n(-c6ccccc6)c6ccccc65)c4)c4c(C5=CC=CCC5)cccc4-c4ccccc4)cc32)c1.

What is the InChIKey of N-(2-cyclohexa-1,3-dien-1-yl-6-phenylphenyl)-9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-[3-(3-phenyl-2H-benzimidazol-2-ylium-1-yl)phenyl]carbazol-2-amine?

The InChIKey is MDBSEVJKLWUPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48N5/c1-43-19-16-20-44(2)61(43)47-37-38-63-60(39-47)67-56-32-13-12-29-54(56)55-36-35-51(41-59(55)67)66(62-52(45-21-6-3-7-22-45)30-18-31-53(62)46-23-8-4-9-24-46)50-28-17-27-49(40-50)65-42-64(48-25-10-5-11-26-48)57-33-14-15-34-58(57)65/h3-8,10-23,25-42H,9,24H2,1-2H3/q+1.

What are the key properties of N-(2-cyclohexa-1,3-dien-1-yl-6-phenylphenyl)-9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-[3-(3-phenyl-2H-benzimidazol-2-ylium-1-yl)phenyl]carbazol-2-amine?

N-(2-cyclohexa-1,3-dien-1-yl-6-phenylphenyl)-9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-[3-(3-phenyl-2H-benzimidazol-2-ylium-1-yl)phenyl]carbazol-2-amine has a molecular weight of 863.10 g/mol, XLogP of 16.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyclohexa-1,3-dien-1-yl-6-phenylphenyl)-9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-N-[3-(3-phenyl-2H-benzimidazol-2-ylium-1-yl)phenyl]carbazol-2-amine is sourced from PubChem (CID 168748456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).