7-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2H-benzimidazol-3-ium-2-id-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole-3-carbonitrile

C54H35N7O — CID 176797963

About 7-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2H-benzimidazol-3-ium-2-id-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole-3-carbonitrile

7-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2H-benzimidazol-3-ium-2-id-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole-3-carbonitrile (PubChem CID 176797963) has the molecular formula C54H35N7O and a molecular weight of 797.92 g/mol. Its IUPAC name is 7-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2H-benzimidazol-3-ium-2-id-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2H-benzimidazol-3-ium-2-id-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole-3-carbonitrile
• PubChem CID: 176797963
• Molecular Formula: C54H35N7O
• Molecular Weight: 797.92 g/mol
• Exact Mass: 797.29
• IUPAC Name: 7-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2H-benzimidazol-3-ium-2-id-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1cc(Oc2ccc3c4cc(C#N)ccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2[c-][n+](-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)c3ccccc32)c1
• InChI: InChI=1S/C54H35N7O/c1-54(2,3)34-21-22-57-52(24-34)60-48-20-17-33(31-55)23-43(48)42-19-18-38(30-51(42)60)62-39-26-35(56-4)25-36(27-39)58-32-59(50-16-10-9-15-49(50)58)37-28-44-40-11-5-7-13-46(40)61-47-14-8-6-12-41(47)45(29-37)53(44)61/h5-30H,1-3H3
• InChIKey: KAYNEVIBMXJOPI-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 68.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.92
LogP ≤ 5	12.86
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 7-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2H-benzimidazol-3-ium-2-id-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole-3-carbonitrile?

The IUPAC name of 7-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2H-benzimidazol-3-ium-2-id-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole-3-carbonitrile (CID 176797963) is 7-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2H-benzimidazol-3-ium-2-id-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole-3-carbonitrile.

What is the SMILES notation for 7-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2H-benzimidazol-3-ium-2-id-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole-3-carbonitrile?

The canonical SMILES for 7-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2H-benzimidazol-3-ium-2-id-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole-3-carbonitrile is [C-]#[N+]c1cc(Oc2ccc3c4cc(C#N)ccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2[c-][n+](-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)c3ccccc32)c1.

What is the InChIKey of 7-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2H-benzimidazol-3-ium-2-id-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole-3-carbonitrile?

The InChIKey is KAYNEVIBMXJOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N7O/c1-54(2,3)34-21-22-57-52(24-34)60-48-20-17-33(31-55)23-43(48)42-19-18-38(30-51(42)60)62-39-26-35(56-4)25-36(27-39)58-32-59(50-16-10-9-15-49(50)58)37-28-44-40-11-5-7-13-46(40)61-47-14-8-6-12-41(47)45(29-37)53(44)61/h5-30H,1-3H3.

What are the key properties of 7-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2H-benzimidazol-3-ium-2-id-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole-3-carbonitrile?

7-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2H-benzimidazol-3-ium-2-id-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole-3-carbonitrile has a molecular weight of 797.92 g/mol, XLogP of 12.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-2H-benzimidazol-3-ium-2-id-1-yl]-5-isocyanophenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole-3-carbonitrile is sourced from PubChem (CID 176797963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).