9-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-2-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazole

C73H45N7O — CID 155657325

About 9-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-2-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazole

9-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-2-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazole (PubChem CID 155657325) has the molecular formula C73H45N7O and a molecular weight of 1036.21 g/mol. Its IUPAC name is 9-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-2-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-2-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazole
• PubChem CID: 155657325
• Molecular Formula: C73H45N7O
• Molecular Weight: 1036.21 g/mol
• Exact Mass: 1035.37
• IUPAC Name: 9-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-2-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazole
• SMILES: [C-]#[N+]c1cc(Oc2ccc3c4cc(-c5ccccc5)ccc4n(-c4ccc(-n5c6ccccc6c6cccc(-n7c8ccccc8c8ccccc87)c65)cn4)c3c2)cc(-n2[c-][n+](-c3ccccc3-c3ccccc3)c3ccccc32)c1
• InChI: InChI=1S/C73H45N7O/c1-74-51-42-53(76-47-77(69-33-17-16-32-68(69)76)63-28-12-8-23-56(63)49-21-6-3-7-22-49)44-55(43-51)81-54-37-38-60-62-41-50(48-19-4-2-5-20-48)35-39-67(62)80(71(60)45-54)72-40-36-52(46-75-72)78-64-29-13-11-26-59(64)61-27-18-34-70(73(61)78)79-65-30-14-9-24-57(65)58-25-10-15-31-66(58)79/h2-46H
• InChIKey: VMKJAWAQBUBEBX-UHFFFAOYSA-N
• XLogP: 18.07
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.21
LogP ≤ 5	18.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 9-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-2-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazole?

The IUPAC name of 9-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-2-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazole (CID 155657325) is 9-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-2-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazole.

What is the SMILES notation for 9-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-2-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazole?

The canonical SMILES for 9-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-2-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazole is [C-]#[N+]c1cc(Oc2ccc3c4cc(-c5ccccc5)ccc4n(-c4ccc(-n5c6ccccc6c6cccc(-n7c8ccccc8c8ccccc87)c65)cn4)c3c2)cc(-n2[c-][n+](-c3ccccc3-c3ccccc3)c3ccccc32)c1.

What is the InChIKey of 9-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-2-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazole?

The InChIKey is VMKJAWAQBUBEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H45N7O/c1-74-51-42-53(76-47-77(69-33-17-16-32-68(69)76)63-28-12-8-23-56(63)49-21-6-3-7-22-49)44-55(43-51)81-54-37-38-60-62-41-50(48-19-4-2-5-20-48)35-39-67(62)80(71(60)45-54)72-40-36-52(46-75-72)78-64-29-13-11-26-59(64)61-27-18-34-70(73(61)78)79-65-30-14-9-24-57(65)58-25-10-15-31-66(58)79/h2-46H.

What are the key properties of 9-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-2-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazole?

9-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-2-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazole has a molecular weight of 1036.21 g/mol, XLogP of 18.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-(1-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]-2-[3-isocyano-5-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazole is sourced from PubChem (CID 155657325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).