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

C71H68F2N4O+2 — CID 172530887

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

2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 172530887) has the molecular formula C71H68F2N4O+2 and a molecular weight of 1031.35 g/mol. Its IUPAC name is 2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 172530887
• Molecular Formula: C71H68F2N4O+2
• Molecular Weight: 1031.35 g/mol
• Exact Mass: 1030.54
• IUPAC Name: 2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)c1cc(-c2cc(C(C)(C)C)cc(-c3cc(F)cc(F)c3)c2[N+]2=C=[N+](c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(-c4ccccc4C(C)C)c3)c3ccccc32)cc(C(C)C)c1
• InChI: InChI=1S/C71H68F2N4O/c1-43(2)46-29-47(44(3)4)31-48(30-46)62-36-52(71(10,11)12)37-63(49-32-53(72)39-54(73)33-49)69(62)76-42-75(65-23-17-18-24-66(65)76)55-34-50(59-20-14-13-19-58(59)45(5)6)35-57(40-55)78-56-25-26-61-60-21-15-16-22-64(60)77(67(61)41-56)68-38-51(27-28-74-68)70(7,8)9/h13-41,43-45H,1-12H3/q+2
• InChIKey: IVHDIDQASUVCFM-UHFFFAOYSA-N
• XLogP: 20.07
• TPSA: 33.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.35
LogP ≤ 5	20.07
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-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 172530887) is 2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

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

The canonical SMILES for 2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)c1cc(-c2cc(C(C)(C)C)cc(-c3cc(F)cc(F)c3)c2[N+]2=C=[N+](c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(-c4ccccc4C(C)C)c3)c3ccccc32)cc(C(C)C)c1.

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

The InChIKey is IVHDIDQASUVCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H68F2N4O/c1-43(2)46-29-47(44(3)4)31-48(30-46)62-36-52(71(10,11)12)37-63(49-32-53(72)39-54(73)33-49)69(62)76-42-75(65-23-17-18-24-66(65)76)55-34-50(59-20-14-13-19-58(59)45(5)6)35-57(40-55)78-56-25-26-61-60-21-15-16-22-64(60)77(67(61)41-56)68-38-51(27-28-74-68)70(7,8)9/h13-41,43-45H,1-12H3/q+2.

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

2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 1031.35 g/mol, XLogP of 20.07, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzimidazole-1,3-diium-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 172530887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).