2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C62H51F2N4O+ — CID 172531375

IUPAC2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-c5ccccc5)cc(-n5c[n+](-c6c(-c7ccc(F)cc7)cc(C(C)(C)C)cc6-c6ccc(F)cc6)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C62H51F2N4O/c1-61(2,3)44-30-31-65-59(36-44)68-55-17-11-10-16-51(55)52-29-28-49(38-58(52)68)69-50-33-43(40-14-8-7-9-15-40)32-48(37-50)66-39-67(57-19-13-12-18-56(57)66)60-53(41-20-24-46(63)25-21-41)34-45(62(4,5)6)35-54(60)42-22-26-47(64)27-23-42/h7-39H,1-6H3/q+1
InChIKeyAMANEIBAOVWODI-UHFFFAOYSA-N
MW906.11 g/mol
LogP16.07
Rot. Bonds8

About 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 172531375) has the molecular formula C62H51F2N4O+ and a molecular weight of 906.11 g/mol. Its IUPAC name is 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
PubChem CID172531375
Molecular FormulaC62H51F2N4O+
Molecular Weight906.11 g/mol
Exact Mass905.40
IUPAC Name2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-c5ccccc5)cc(-n5c[n+](-c6c(-c7ccc(F)cc7)cc(C(C)(C)C)cc6-c6ccc(F)cc6)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C62H51F2N4O/c1-61(2,3)44-30-31-65-59(36-44)68-55-17-11-10-16-51(55)52-29-28-49(38-58(52)68)69-50-33-43(40-14-8-7-9-15-40)32-48(37-50)66-39-67(57-19-13-12-18-56(57)66)60-53(41-20-24-46(63)25-21-41)34-45(62(4,5)6)35-54(60)42-22-26-47(64)27-23-42/h7-39H,1-6H3/q+1
InChIKeyAMANEIBAOVWODI-UHFFFAOYSA-N
XLogP16.07
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.11
LogP ≤ 516.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-tert-butylphenyl)-1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxybenzimidazol-2-amine
CID 16064750
N-(4-tert-butylphenyl)-1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxybenzimidazol-2-amine
CID 16064288
N-(3-tert-butylphenyl)-1-methyl-5-[[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine
CID 16064748
N-(5-tert-butyl-2-fluorophenyl)-1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxybenzimidazol-2-amine
CID 16064892
1-(4-Fluorophenyl)-2-(imidazol-1-ylmethyl)-6-methoxyindole
CID 71568445
2-(Imidazol-1-ylmethyl)-6-methoxy-1-[4-(trifluoromethyl)phenyl]indole
CID 71568446
6-(3-Ethoxyphenyl)-3-(1-methylindol-5-yl)imidazo[1,2-a]pyrazine
CID 155548166
6-(2-Fluoro-3-methoxyphenyl)-3-(1-methylindol-5-yl)imidazo[1,2-a]pyrazine
CID 155552901
2-Cyclohexyl-6-[(5-methyl-2-pyridinyl)methoxy]-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]benzimidazole
CID 90450816
5-(4-fluorophenyl)-1-(1-(3-methoxy-4-((6-(trifluoromethyl)pyridin-3-yl)methoxy)phenyl)ethyl)-1H-benzo[d]imidazole
CID 118009837
8-(3-Cyclohexylbenzimidazol-5-yl)-6-(4-methoxyphenyl)imidazo[1,2-a]pyrazine
CID 155810732
US20240025892, Example 18
CID 168071190

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]-5-phenylphenoxy]-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]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 172531375) is 2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-phenylphenoxy]-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]-5-phenylphenoxy]-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]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-c5ccccc5)cc(-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]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The InChIKey is AMANEIBAOVWODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H51F2N4O/c1-61(2,3)44-30-31-65-59(36-44)68-55-17-11-10-16-51(55)52-29-28-49(38-58(52)68)69-50-33-43(40-14-8-7-9-15-40)32-48(37-50)66-39-67(57-19-13-12-18-56(57)66)60-53(41-20-24-46(63)25-21-41)34-45(62(4,5)6)35-54(60)42-22-26-47(64)27-23-42/h7-39H,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]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?
2-[3-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 906.11 g/mol, XLogP of 16.07, 8 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]-5-phenylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 172531375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).