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

C54H44N4O — CID 171610122

About 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[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-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole (PubChem CID 171610122) has the molecular formula C54H44N4O and a molecular weight of 776.04 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-[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-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole
• PubChem CID: 171610122
• Molecular Formula: C54H44N4O
• Molecular Weight: 776.04 g/mol
• Exact Mass: 775.42
• 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-[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)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C54H44N4O/c1-37(54(2,3)4)40-31-32-55-52(33-40)58-48-26-12-11-23-46(48)47-30-29-43(35-51(47)58)59-42-22-15-21-41(34-42)56-36-57(50-28-14-13-27-49(50)56)53-44(38-17-7-5-8-18-38)24-16-25-45(53)39-19-9-6-10-20-39/h5-35,37H,1-4H3/i5D,6D,7D,8D,9D,10D,17D,18D,19D,20D,37D
• InChIKey: CDLLUGRCKHJEOJ-HIOYQGFASA-N
• XLogP: 13.48
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.04
LogP ≤ 5	13.48
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-[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-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole (CID 171610122) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[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-[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-[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)ccn6)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-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole?

The InChIKey is CDLLUGRCKHJEOJ-HIOYQGFASA-N. The full InChI is InChI=1S/C54H44N4O/c1-37(54(2,3)4)40-31-32-55-52(33-40)58-48-26-12-11-23-46(48)47-30-29-43(35-51(47)58)59-42-22-15-21-41(34-42)56-36-57(50-28-14-13-27-49(50)56)53-44(38-17-7-5-8-18-38)24-16-25-45(53)39-19-9-6-10-20-39/h5-35,37H,1-4H3/i5D,6D,7D,8D,9D,10D,17D,18D,19D,20D,37D.

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-[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-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole has a molecular weight of 776.04 g/mol, XLogP of 13.48, 8 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-[4-(2-deuterio-3,3-dimethylbutan-2-yl)-2-pyridinyl]carbazole is sourced from PubChem (CID 171610122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).