2-[3-(3-phenylbenzimidazol-3-ium-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

C66H69N4O+ — CID 137364582

About 2-[3-(3-phenylbenzimidazol-3-ium-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-phenylbenzimidazol-3-ium-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 137364582) has the molecular formula C66H69N4O+ and a molecular weight of 934.31 g/mol. Its IUPAC name is 2-[3-(3-phenylbenzimidazol-3-ium-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-phenylbenzimidazol-3-ium-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: 137364582
• Molecular Formula: C66H69N4O+
• Molecular Weight: 934.31 g/mol
• Exact Mass: 933.55
• IUPAC Name: 2-[3-(3-phenylbenzimidazol-3-ium-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(-n3c[n+](-c4ccccc4)c4ccccc43)c2)c(C(C)C)c1
• InChI: InChI=1S/C66H69N4O/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/h13-45H,1-12H3/q+1
• InChIKey: OKCABHCRLIWPAK-UHFFFAOYSA-N
• XLogP: 18.27
• 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	934.31
LogP ≤ 5	18.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-phenylbenzimidazol-3-ium-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-phenylbenzimidazol-3-ium-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 137364582) is 2-[3-(3-phenylbenzimidazol-3-ium-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-phenylbenzimidazol-3-ium-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-phenylbenzimidazol-3-ium-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(-n3c[n+](-c4ccccc4)c4ccccc43)c2)c(C(C)C)c1.

What is the InChIKey of 2-[3-(3-phenylbenzimidazol-3-ium-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 OKCABHCRLIWPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H69N4O/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/h13-45H,1-12H3/q+1.

What are the key properties of 2-[3-(3-phenylbenzimidazol-3-ium-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-phenylbenzimidazol-3-ium-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 934.31 g/mol, XLogP of 18.27, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-phenylbenzimidazol-3-ium-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 137364582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).