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

C60H55F2N4O+ — CID 172531616

IUPAC2-[3-tert-butyl-5-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2c[n+](-c3c(-c4ccc(F)cc4)cc(C(C)(C)C)cc3-c3ccc(F)cc3)c3ccccc32)c1
InChIInChI=1S/C60H55F2N4O/c1-58(2,3)40-28-29-63-56(34-40)66-52-15-11-10-14-48(52)49-27-26-46(36-55(49)66)67-47-31-41(59(4,5)6)30-45(35-47)64-37-65(54-17-13-12-16-53(54)64)57-50(38-18-22-43(61)23-19-38)32-42(60(7,8)9)33-51(57)39-20-24-44(62)25-21-39/h10-37H,1-9H3/q+1
InChIKeyLMTYDDUHFRUKDQ-UHFFFAOYSA-N
MW886.12 g/mol
LogP15.70
Rot. Bonds7

About 2-[3-tert-butyl-5-[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-tert-butyl-5-[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 172531616) has the molecular formula C60H55F2N4O+ and a molecular weight of 886.12 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[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 Name2-[3-tert-butyl-5-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
PubChem CID172531616
Molecular FormulaC60H55F2N4O+
Molecular Weight886.12 g/mol
Exact Mass885.43
IUPAC Name2-[3-tert-butyl-5-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2c[n+](-c3c(-c4ccc(F)cc4)cc(C(C)(C)C)cc3-c3ccc(F)cc3)c3ccccc32)c1
InChIInChI=1S/C60H55F2N4O/c1-58(2,3)40-28-29-63-56(34-40)66-52-15-11-10-14-48(52)49-27-26-46(36-55(49)66)67-47-31-41(59(4,5)6)30-45(35-47)64-37-65(54-17-13-12-16-53(54)64)57-50(38-18-22-43(61)23-19-38)32-42(60(7,8)9)33-51(57)39-20-24-44(62)25-21-39/h10-37H,1-9H3/q+1
InChIKeyLMTYDDUHFRUKDQ-UHFFFAOYSA-N
XLogP15.70
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.12
LogP ≤ 515.70
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-tert-butyl-5-[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-tert-butyl-5-[3-[4-tert-butyl-2,6-bis(4-fluorophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 172531616) is 2-[3-tert-butyl-5-[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-tert-butyl-5-[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-tert-butyl-5-[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)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-n2c[n+](-c3c(-c4ccc(F)cc4)cc(C(C)(C)C)cc3-c3ccc(F)cc3)c3ccccc32)c1.
What is the InChIKey of 2-[3-tert-butyl-5-[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 LMTYDDUHFRUKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H55F2N4O/c1-58(2,3)40-28-29-63-56(34-40)66-52-15-11-10-14-48(52)49-27-26-46(36-55(49)66)67-47-31-41(59(4,5)6)30-45(35-47)64-37-65(54-17-13-12-16-53(54)64)57-50(38-18-22-43(61)23-19-38)32-42(60(7,8)9)33-51(57)39-20-24-44(62)25-21-39/h10-37H,1-9H3/q+1.
What are the key properties of 2-[3-tert-butyl-5-[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-tert-butyl-5-[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 886.12 g/mol, XLogP of 15.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-[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 172531616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).