2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole

C66H68N4O — CID 153496775

About 2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole

2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole (PubChem CID 153496775) has the molecular formula C66H68N4O and a molecular weight of 933.30 g/mol. Its IUPAC name is 2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole
• PubChem CID: 153496775
• Molecular Formula: C66H68N4O
• Molecular Weight: 933.30 g/mol
• Exact Mass: 932.54
• IUPAC Name: 2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole
• SMILES: CC(C)c1cc(C(C)C)c(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)ccn5)c4c3)cc(-n3[c-][n+](-c4ccccc4)c4ccccc43)c2)c(C(C)C)c1
• InChI: InChI=1S/C66H68N4O/c1-40(2)47-32-56(42(5)6)65(57(33-47)43(7)8)46-28-29-67-64(36-46)70-60-23-17-16-22-54(60)55-27-26-52(38-63(55)70)71-53-31-49(66-58(44(9)10)34-48(41(3)4)35-59(66)45(11)12)30-51(37-53)69-39-68(50-20-14-13-15-21-50)61-24-18-19-25-62(61)69/h13-38,40-45H,1-12H3
• InChIKey: VTYVZWXCXTYPTI-UHFFFAOYSA-N
• XLogP: 18.07
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.30
LogP ≤ 5	18.07
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 2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole?

The IUPAC name of 2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole (CID 153496775) is 2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole.

What is the SMILES notation for 2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole?

The canonical SMILES for 2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole is CC(C)c1cc(C(C)C)c(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)ccn5)c4c3)cc(-n3[c-][n+](-c4ccccc4)c4ccccc43)c2)c(C(C)C)c1.

What is the InChIKey of 2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole?

The InChIKey is VTYVZWXCXTYPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H68N4O/c1-40(2)47-32-56(42(5)6)65(57(33-47)43(7)8)46-28-29-67-64(36-46)70-60-23-17-16-22-54(60)55-27-26-52(38-63(55)70)71-53-31-49(66-58(44(9)10)34-48(41(3)4)35-59(66)45(11)12)30-51(37-53)69-39-68(50-20-14-13-15-21-50)61-24-18-19-25-62(61)69/h13-38,40-45H,1-12H3.

What are the key properties of 2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole?

2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole has a molecular weight of 933.30 g/mol, XLogP of 18.07, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole is sourced from PubChem (CID 153496775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).