7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole

C53H42N4O — CID 171609260

About 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole

7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole (PubChem CID 171609260) has the molecular formula C53H42N4O and a molecular weight of 766.04 g/mol. Its IUPAC name is 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole
• PubChem CID: 171609260
• Molecular Formula: C53H42N4O
• Molecular Weight: 766.04 g/mol
• Exact Mass: 765.43
• IUPAC Name: 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[4-(2-deuterio-3-methylbutan-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(Oc4ccc5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6cc(C([2H])(C)C(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C53H42N4O/c1-36(2)37(3)40-30-31-54-52(32-40)57-48-25-11-10-22-46(48)47-29-28-43(34-51(47)57)58-42-21-14-20-41(33-42)55-35-56(50-27-13-12-26-49(50)55)53-44(38-16-6-4-7-17-38)23-15-24-45(53)39-18-8-5-9-19-39/h4-34,36-37H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,16D,17D,18D,19D,22D,25D,37D
• InChIKey: NTXNTXIGSCVWST-XSKYBWOKSA-N
• XLogP: 13.09
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.04
LogP ≤ 5	13.09
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 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole?

The IUPAC name of 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole (CID 171609260) is 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole.

What is the SMILES notation for 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole?

The canonical SMILES for 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[4-(2-deuterio-3-methylbutan-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(Oc4ccc5c6c([2H])c([2H])c([2H])c([2H])c6n(-c6cc(C([2H])(C)C(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole?

The InChIKey is NTXNTXIGSCVWST-XSKYBWOKSA-N. The full InChI is InChI=1S/C53H42N4O/c1-36(2)37(3)40-30-31-54-52(32-40)57-48-25-11-10-22-46(48)47-29-28-43(34-51(47)57)58-42-21-14-20-41(33-42)55-35-56(50-27-13-12-26-49(50)55)53-44(38-16-6-4-7-17-38)23-15-24-45(53)39-18-8-5-9-19-39/h4-34,36-37H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,16D,17D,18D,19D,22D,25D,37D.

What are the key properties of 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole?

7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole has a molecular weight of 766.04 g/mol, XLogP of 13.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171609260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).