2-[3-(4-tert-butylphenyl)-5-[3-[2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C68H62F2N4O+2 — CID 172531434

About 2-[3-(4-tert-butylphenyl)-5-[3-[2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-(4-tert-butylphenyl)-5-[3-[2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 172531434) has the molecular formula C68H62F2N4O+2 and a molecular weight of 989.27 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenyl)-5-[3-[2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-(4-tert-butylphenyl)-5-[3-[2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 172531434
• Molecular Formula: C68H62F2N4O+2
• Molecular Weight: 989.27 g/mol
• Exact Mass: 988.49
• IUPAC Name: 2-[3-(4-tert-butylphenyl)-5-[3-[2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)c1cc(-c2cccc(-c3cc(F)cc(F)c3)c2[N+]2=C=[N+](c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(-c4ccc(C(C)(C)C)cc4)c3)c3ccccc32)cc(C(C)C)c1
• InChI: InChI=1S/C68H62F2N4O/c1-42(2)45-30-46(43(3)4)32-48(31-45)57-17-15-18-58(49-33-52(69)38-53(70)34-49)66(57)73-41-72(62-20-13-14-21-63(62)73)54-35-47(44-22-24-50(25-23-44)67(5,6)7)36-56(39-54)75-55-26-27-60-59-16-11-12-19-61(59)74(64(60)40-55)65-37-51(28-29-71-65)68(8,9)10/h11-40,42-43H,1-10H3/q+2
• InChIKey: ADCPIPGLZVNDNV-UHFFFAOYSA-N
• XLogP: 18.95
• TPSA: 33.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.27
LogP ≤ 5	18.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenyl)-5-[3-[2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-(4-tert-butylphenyl)-5-[3-[2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 172531434) is 2-[3-(4-tert-butylphenyl)-5-[3-[2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-(4-tert-butylphenyl)-5-[3-[2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-(4-tert-butylphenyl)-5-[3-[2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)c1cc(-c2cccc(-c3cc(F)cc(F)c3)c2[N+]2=C=[N+](c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(-c4ccc(C(C)(C)C)cc4)c3)c3ccccc32)cc(C(C)C)c1.

What is the InChIKey of 2-[3-(4-tert-butylphenyl)-5-[3-[2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is ADCPIPGLZVNDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H62F2N4O/c1-42(2)45-30-46(43(3)4)32-48(31-45)57-17-15-18-58(49-33-52(69)38-53(70)34-49)66(57)73-41-72(62-20-13-14-21-63(62)73)54-35-47(44-22-24-50(25-23-44)67(5,6)7)36-56(39-54)75-55-26-27-60-59-16-11-12-19-61(59)74(64(60)40-55)65-37-51(28-29-71-65)68(8,9)10/h11-40,42-43H,1-10H3/q+2.

What are the key properties of 2-[3-(4-tert-butylphenyl)-5-[3-[2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-(4-tert-butylphenyl)-5-[3-[2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 989.27 g/mol, XLogP of 18.95, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-tert-butylphenyl)-5-[3-[2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 172531434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).