2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C56H47F2N4O+ — CID 172530697

About 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 172530697) has the molecular formula C56H47F2N4O+ and a molecular weight of 830.02 g/mol. Its IUPAC name is 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 172530697
• Molecular Formula: C56H47F2N4O+
• Molecular Weight: 830.02 g/mol
• Exact Mass: 829.37
• IUPAC Name: 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c[n+](-c6c(-c7ccc(F)cc7)cc(C(C)(C)C)cc6-c6ccc(F)cc6)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C56H47F2N4O/c1-55(2,3)38-28-29-59-53(32-38)62-49-15-8-7-14-45(49)46-27-26-44(34-52(46)62)63-43-13-11-12-42(33-43)60-35-61(51-17-10-9-16-50(51)60)54-47(36-18-22-40(57)23-19-36)30-39(56(4,5)6)31-48(54)37-20-24-41(58)25-21-37/h7-35H,1-6H3/q+1
• InChIKey: VHIIGUPLCOTQLY-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.02
LogP ≤ 5	14.40
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-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 172530697) is 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c[n+](-c6c(-c7ccc(F)cc7)cc(C(C)(C)C)cc6-c6ccc(F)cc6)c6ccccc65)c4)cc32)c1.

What is the InChIKey of 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is VHIIGUPLCOTQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47F2N4O/c1-55(2,3)38-28-29-59-53(32-38)62-49-15-8-7-14-45(49)46-27-26-44(34-52(46)62)63-43-13-11-12-42(33-43)60-35-61(51-17-10-9-16-50(51)60)54-47(36-18-22-40(57)23-19-36)30-39(56(4,5)6)31-48(54)37-20-24-41(58)25-21-37/h7-35H,1-6H3/q+1.

What are the key properties of 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 830.02 g/mol, XLogP of 14.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 172530697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).