2-[2-(4-tert-butyl-9H-carbazol-1-yl)-1-(3-pyridin-4-ylphenyl)benzimidazol-4-yl]-9-(4-phenyl-2-pyridinyl)-6-(trifluoromethyl)carbazole

C58H41F3N6 — CID 176642757

IUPAC2-[2-(4-tert-butyl-9H-carbazol-1-yl)-1-(3-pyridin-4-ylphenyl)benzimidazol-4-yl]-9-(4-phenyl-2-pyridinyl)-6-(trifluoromethyl)carbazole
SMILESCC(C)(C)c1ccc(-c2nc3c(-c4ccc5c6cc(C(F)(F)F)ccc6n(-c6cc(-c7ccccc7)ccn6)c5c4)cccc3n2-c2cccc(-c3ccncc3)c2)c2[nH]c3ccccc3c12
InChIInChI=1S/C58H41F3N6/c1-57(2,3)47-23-22-45(55-53(47)44-15-7-8-17-48(44)64-55)56-65-54-42(16-10-18-50(54)66(56)41-14-9-13-37(31-41)36-25-28-62-29-26-36)39-19-21-43-46-34-40(58(59,60)61)20-24-49(46)67(51(43)32-39)52-33-38(27-30-63-52)35-11-5-4-6-12-35/h4-34,64H,1-3H3
InChIKeyQXUIMPNFHXRQBV-UHFFFAOYSA-N
MW879.00 g/mol
LogP15.53
Rot. Bonds6

About 2-[2-(4-tert-butyl-9H-carbazol-1-yl)-1-(3-pyridin-4-ylphenyl)benzimidazol-4-yl]-9-(4-phenyl-2-pyridinyl)-6-(trifluoromethyl)carbazole

2-[2-(4-tert-butyl-9H-carbazol-1-yl)-1-(3-pyridin-4-ylphenyl)benzimidazol-4-yl]-9-(4-phenyl-2-pyridinyl)-6-(trifluoromethyl)carbazole (PubChem CID 176642757) has the molecular formula C58H41F3N6 and a molecular weight of 879.00 g/mol. Its IUPAC name is 2-[2-(4-tert-butyl-9H-carbazol-1-yl)-1-(3-pyridin-4-ylphenyl)benzimidazol-4-yl]-9-(4-phenyl-2-pyridinyl)-6-(trifluoromethyl)carbazole.

Molecular Properties

Compound Name2-[2-(4-tert-butyl-9H-carbazol-1-yl)-1-(3-pyridin-4-ylphenyl)benzimidazol-4-yl]-9-(4-phenyl-2-pyridinyl)-6-(trifluoromethyl)carbazole
PubChem CID176642757
Molecular FormulaC58H41F3N6
Molecular Weight879.00 g/mol
Exact Mass878.33
IUPAC Name2-[2-(4-tert-butyl-9H-carbazol-1-yl)-1-(3-pyridin-4-ylphenyl)benzimidazol-4-yl]-9-(4-phenyl-2-pyridinyl)-6-(trifluoromethyl)carbazole
SMILESCC(C)(C)c1ccc(-c2nc3c(-c4ccc5c6cc(C(F)(F)F)ccc6n(-c6cc(-c7ccccc7)ccn6)c5c4)cccc3n2-c2cccc(-c3ccncc3)c2)c2[nH]c3ccccc3c12
InChIInChI=1S/C58H41F3N6/c1-57(2,3)47-23-22-45(55-53(47)44-15-7-8-17-48(44)64-55)56-65-54-42(16-10-18-50(54)66(56)41-14-9-13-37(31-41)36-25-28-62-29-26-36)39-19-21-43-46-34-40(58(59,60)61)20-24-49(46)67(51(43)32-39)52-33-38(27-30-63-52)35-11-5-4-6-12-35/h4-34,64H,1-3H3
InChIKeyQXUIMPNFHXRQBV-UHFFFAOYSA-N
XLogP15.53
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.00
LogP ≤ 515.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 16659285
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CID 11168481
Way-207024
CID 11496610
Urmc-099
CID 54764565
1-(8-(2-(1-((1H-imidazol-2-yl)methyl)-4-phenylpiperidin-4-yl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)-2-methyl-1H-benzo[d]imidazole
CID 44573127
1-[4-[8-Amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 121596801
1-[3-(3,5-dimethylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]piperidin-4-amine
CID 164610567
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CID 9910390
9-Ethyl-3-(4-methyl-5-pyridin-2-yl-1H-imidazol-2-yl)-9H-carbazole
CID 10020909
9-Ethyl-3-(3H-imidazo[4,5-b]pyridin-2-yl)-9H-carbazole
CID 10041217
6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-1-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-1H-benzoimidazole
CID 10052528
9-Ethyl-3-(1H-imidazo[4,5-c]pyridin-2-yl)-9H-carbazole
CID 10245014

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butyl-9H-carbazol-1-yl)-1-(3-pyridin-4-ylphenyl)benzimidazol-4-yl]-9-(4-phenyl-2-pyridinyl)-6-(trifluoromethyl)carbazole?
The IUPAC name of 2-[2-(4-tert-butyl-9H-carbazol-1-yl)-1-(3-pyridin-4-ylphenyl)benzimidazol-4-yl]-9-(4-phenyl-2-pyridinyl)-6-(trifluoromethyl)carbazole (CID 176642757) is 2-[2-(4-tert-butyl-9H-carbazol-1-yl)-1-(3-pyridin-4-ylphenyl)benzimidazol-4-yl]-9-(4-phenyl-2-pyridinyl)-6-(trifluoromethyl)carbazole.
What is the SMILES notation for 2-[2-(4-tert-butyl-9H-carbazol-1-yl)-1-(3-pyridin-4-ylphenyl)benzimidazol-4-yl]-9-(4-phenyl-2-pyridinyl)-6-(trifluoromethyl)carbazole?
The canonical SMILES for 2-[2-(4-tert-butyl-9H-carbazol-1-yl)-1-(3-pyridin-4-ylphenyl)benzimidazol-4-yl]-9-(4-phenyl-2-pyridinyl)-6-(trifluoromethyl)carbazole is CC(C)(C)c1ccc(-c2nc3c(-c4ccc5c6cc(C(F)(F)F)ccc6n(-c6cc(-c7ccccc7)ccn6)c5c4)cccc3n2-c2cccc(-c3ccncc3)c2)c2[nH]c3ccccc3c12.
What is the InChIKey of 2-[2-(4-tert-butyl-9H-carbazol-1-yl)-1-(3-pyridin-4-ylphenyl)benzimidazol-4-yl]-9-(4-phenyl-2-pyridinyl)-6-(trifluoromethyl)carbazole?
The InChIKey is QXUIMPNFHXRQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41F3N6/c1-57(2,3)47-23-22-45(55-53(47)44-15-7-8-17-48(44)64-55)56-65-54-42(16-10-18-50(54)66(56)41-14-9-13-37(31-41)36-25-28-62-29-26-36)39-19-21-43-46-34-40(58(59,60)61)20-24-49(46)67(51(43)32-39)52-33-38(27-30-63-52)35-11-5-4-6-12-35/h4-34,64H,1-3H3.
What are the key properties of 2-[2-(4-tert-butyl-9H-carbazol-1-yl)-1-(3-pyridin-4-ylphenyl)benzimidazol-4-yl]-9-(4-phenyl-2-pyridinyl)-6-(trifluoromethyl)carbazole?
2-[2-(4-tert-butyl-9H-carbazol-1-yl)-1-(3-pyridin-4-ylphenyl)benzimidazol-4-yl]-9-(4-phenyl-2-pyridinyl)-6-(trifluoromethyl)carbazole has a molecular weight of 879.00 g/mol, XLogP of 15.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butyl-9H-carbazol-1-yl)-1-(3-pyridin-4-ylphenyl)benzimidazol-4-yl]-9-(4-phenyl-2-pyridinyl)-6-(trifluoromethyl)carbazole is sourced from PubChem (CID 176642757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).