1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole

C62H60N4O — CID 171610961

About 1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole

1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole (PubChem CID 171610961) has the molecular formula C62H60N4O and a molecular weight of 881.21 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole
• PubChem CID: 171610961
• Molecular Formula: C62H60N4O
• Molecular Weight: 881.21 g/mol
• Exact Mass: 880.50
• IUPAC Name: 1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc(Oc3cccc(-n4[c-][n+](-c5c(-c6ccccc6)cccc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccccc54)c3)cc1n2-c1cc(C(C)C(C)(C)C)ccn1
• InChI: InChI=1S/C62H60N4O/c1-41(60(2,3)4)43-32-33-63-58(36-43)66-54-27-15-14-24-52(54)53-31-30-49(39-57(53)66)67-48-23-18-22-47(38-48)64-40-65(56-29-17-16-28-55(56)64)59-50(42-20-12-11-13-21-42)25-19-26-51(59)44-34-45(61(5,6)7)37-46(35-44)62(8,9)10/h11-39,41H,1-10H3/i14D,15D,24D,27D
• InChIKey: FRSILSKUSBXANO-PJBWWOGESA-N
• XLogP: 16.07
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.21
LogP ≤ 5	16.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole?

The IUPAC name of 1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole (CID 171610961) is 1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole.

What is the SMILES notation for 1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole?

The canonical SMILES for 1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc(Oc3cccc(-n4[c-][n+](-c5c(-c6ccccc6)cccc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccccc54)c3)cc1n2-c1cc(C(C)C(C)(C)C)ccn1.

What is the InChIKey of 1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole?

The InChIKey is FRSILSKUSBXANO-PJBWWOGESA-N. The full InChI is InChI=1S/C62H60N4O/c1-41(60(2,3)4)43-32-33-63-58(36-43)66-54-27-15-14-24-52(54)53-31-30-49(39-57(53)66)67-48-23-18-22-47(38-48)64-40-65(56-29-17-16-28-55(56)64)59-50(42-20-12-11-13-21-42)25-19-26-51(59)44-34-45(61(5,6)7)37-46(35-44)62(8,9)10/h11-39,41H,1-10H3/i14D,15D,24D,27D.

What are the key properties of 1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole?

1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole has a molecular weight of 881.21 g/mol, XLogP of 16.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171610961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).