5-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-7-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-methylpyrido[4,3-b]indole

C67H42N8O — CID 155657323

About 5-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-7-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-methylpyrido[4,3-b]indole

5-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-7-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-methylpyrido[4,3-b]indole (PubChem CID 155657323) has the molecular formula C67H42N8O and a molecular weight of 975.13 g/mol. Its IUPAC name is 5-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-7-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-methylpyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 5-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-7-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-methylpyrido[4,3-b]indole
• PubChem CID: 155657323
• Molecular Formula: C67H42N8O
• Molecular Weight: 975.13 g/mol
• Exact Mass: 974.35
• IUPAC Name: 5-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-7-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-methylpyrido[4,3-b]indole
• SMILES: [C-]#[N+]c1cc(Oc2ccc3c4cnc(C)cc4n(-c4ccc(-n5c6ccccc6c6cccc(-n7c8ccccc8c8ccccc87)c65)cn4)c3c2)cc(-n2[c-][n+](-c3ccccc3-c3ccccc3)c3ccccc32)c1
• InChI: InChI=1S/C67H42N8O/c1-43-35-64-56(41-69-43)54-33-32-48(76-49-37-45(68-2)36-47(38-49)71-42-72(62-29-15-14-28-61(62)71)57-24-10-6-19-50(57)44-17-4-3-5-18-44)39-65(54)75(64)66-34-31-46(40-70-66)73-58-25-11-9-22-53(58)55-23-16-30-63(67(55)73)74-59-26-12-7-20-51(59)52-21-8-13-27-60(52)74/h3-41H,1H3
• InChIKey: GJZCKNBPJWAVHZ-UHFFFAOYSA-N
• XLogP: 16.11
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.13
LogP ≤ 5	16.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-7-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-methylpyrido[4,3-b]indole?

The IUPAC name of 5-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-7-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-methylpyrido[4,3-b]indole (CID 155657323) is 5-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-7-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-methylpyrido[4,3-b]indole.

What is the SMILES notation for 5-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-7-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-methylpyrido[4,3-b]indole?

The canonical SMILES for 5-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-7-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-methylpyrido[4,3-b]indole is [C-]#[N+]c1cc(Oc2ccc3c4cnc(C)cc4n(-c4ccc(-n5c6ccccc6c6cccc(-n7c8ccccc8c8ccccc87)c65)cn4)c3c2)cc(-n2[c-][n+](-c3ccccc3-c3ccccc3)c3ccccc32)c1.

What is the InChIKey of 5-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-7-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-methylpyrido[4,3-b]indole?

The InChIKey is GJZCKNBPJWAVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H42N8O/c1-43-35-64-56(41-69-43)54-33-32-48(76-49-37-45(68-2)36-47(38-49)71-42-72(62-29-15-14-28-61(62)71)57-24-10-6-19-50(57)44-17-4-3-5-18-44)39-65(54)75(64)66-34-31-46(40-70-66)73-58-25-11-9-22-53(58)55-23-16-30-63(67(55)73)74-59-26-12-7-20-51(59)52-21-8-13-27-60(52)74/h3-41H,1H3.

What are the key properties of 5-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-7-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-methylpyrido[4,3-b]indole?

5-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-7-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-methylpyrido[4,3-b]indole has a molecular weight of 975.13 g/mol, XLogP of 16.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-7-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-3-methylpyrido[4,3-b]indole is sourced from PubChem (CID 155657323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).