2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole

C64H56N4O — CID 171610953

About 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole (PubChem CID 171610953) has the molecular formula C64H56N4O and a molecular weight of 908.25 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole
• PubChem CID: 171610953
• Molecular Formula: C64H56N4O
• Molecular Weight: 908.25 g/mol
• Exact Mass: 907.51
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])(C)C(C)(C)C)c(-c7ccc(C(C)(C)C)cc7)cn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C64H56N4O/c1-43(63(2,3)4)55-40-61(65-41-56(55)46-32-34-47(35-33-46)64(5,6)7)68-57-29-15-14-26-53(57)54-37-36-50(39-60(54)68)69-49-25-18-24-48(38-49)66-42-67(59-31-17-16-30-58(59)66)62-51(44-20-10-8-11-21-44)27-19-28-52(62)45-22-12-9-13-23-45/h8-41,43H,1-7H3/i8D,9D,10D,11D,12D,13D,20D,21D,22D,23D,43D
• InChIKey: CKSCITCRBUFPJB-GMVLKBKWSA-N
• XLogP: 16.44
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.25
LogP ≤ 5	16.44
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 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole (CID 171610953) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole.

What is the SMILES notation for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole?

The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C([2H])(C)C(C)(C)C)c(-c7ccc(C(C)(C)C)cc7)cn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole?

The InChIKey is CKSCITCRBUFPJB-GMVLKBKWSA-N. The full InChI is InChI=1S/C64H56N4O/c1-43(63(2,3)4)55-40-61(65-41-56(55)46-32-34-47(35-33-46)64(5,6)7)68-57-29-15-14-26-53(57)54-37-36-50(39-60(54)68)69-49-25-18-24-48(38-49)66-42-67(59-31-17-16-30-58(59)66)62-51(44-20-10-8-11-21-44)27-19-28-52(62)45-22-12-9-13-23-45/h8-41,43H,1-7H3/i8D,9D,10D,11D,12D,13D,20D,21D,22D,23D,43D.

What are the key properties of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole?

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole has a molecular weight of 908.25 g/mol, XLogP of 16.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[5-(4-tert-butylphenyl)-4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171610953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).