2-tert-butyl-4-[4-[6-methyl-9-[4-(trifluoromethyl)-2-pyridinyl]carbazol-2-yl]-1-phenylbenzimidazol-2-yl]-5H-[1]benzofuro[3,2-c]carbazole

C54H38F3N5O — CID 176643384

IUPAC2-tert-butyl-4-[4-[6-methyl-9-[4-(trifluoromethyl)-2-pyridinyl]carbazol-2-yl]-1-phenylbenzimidazol-2-yl]-5H-[1]benzofuro[3,2-c]carbazole
SMILESCc1ccc2c(c1)c1ccc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc5c3[nH]c3ccc6c7ccccc7oc6c35)n4-c3ccccc3)cc1n2-c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C54H38F3N5O/c1-30-17-22-43-39(25-30)36-19-18-31(26-45(36)62(43)47-29-32(23-24-58-47)54(55,56)57)35-14-10-15-44-50(35)60-52(61(44)34-11-6-5-7-12-34)41-28-33(53(2,3)4)27-40-48-42(59-49(40)41)21-20-38-37-13-8-9-16-46(37)63-51(38)48/h5-29,59H,1-4H3
InChIKeySIFYHFUNMNPHCL-UHFFFAOYSA-N
MW829.93 g/mol
LogP15.01
Rot. Bonds4

About 2-tert-butyl-4-[4-[6-methyl-9-[4-(trifluoromethyl)-2-pyridinyl]carbazol-2-yl]-1-phenylbenzimidazol-2-yl]-5H-[1]benzofuro[3,2-c]carbazole

2-tert-butyl-4-[4-[6-methyl-9-[4-(trifluoromethyl)-2-pyridinyl]carbazol-2-yl]-1-phenylbenzimidazol-2-yl]-5H-[1]benzofuro[3,2-c]carbazole (PubChem CID 176643384) has the molecular formula C54H38F3N5O and a molecular weight of 829.93 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[6-methyl-9-[4-(trifluoromethyl)-2-pyridinyl]carbazol-2-yl]-1-phenylbenzimidazol-2-yl]-5H-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name2-tert-butyl-4-[4-[6-methyl-9-[4-(trifluoromethyl)-2-pyridinyl]carbazol-2-yl]-1-phenylbenzimidazol-2-yl]-5H-[1]benzofuro[3,2-c]carbazole
PubChem CID176643384
Molecular FormulaC54H38F3N5O
Molecular Weight829.93 g/mol
Exact Mass829.30
IUPAC Name2-tert-butyl-4-[4-[6-methyl-9-[4-(trifluoromethyl)-2-pyridinyl]carbazol-2-yl]-1-phenylbenzimidazol-2-yl]-5H-[1]benzofuro[3,2-c]carbazole
SMILESCc1ccc2c(c1)c1ccc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc5c3[nH]c3ccc6c7ccccc7oc6c35)n4-c3ccccc3)cc1n2-c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C54H38F3N5O/c1-30-17-22-43-39(25-30)36-19-18-31(26-45(36)62(43)47-29-32(23-24-58-47)54(55,56)57)35-14-10-15-44-50(35)60-52(61(44)34-11-6-5-7-12-34)41-28-33(53(2,3)4)27-40-48-42(59-49(40)41)21-20-38-37-13-8-9-16-46(37)63-51(38)48/h5-29,59H,1-4H3
InChIKeySIFYHFUNMNPHCL-UHFFFAOYSA-N
XLogP15.01
TPSA64.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.93
LogP ≤ 515.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-((5-(4-(Tertbutyl)pyridin-2-yl)-5h-benzofuro[3,2-c]carbazol-3-yl)oxy) aniline
CID 176783564
[2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-3H-benzimidazol-5-yl]-phenylmethanone
CID 21037109
methyl 2-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridin-2-yl]-3H-benzimidazole-5-carboxylate
CID 22041338
6-(1-benzofuran-2-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazo[4,5-b]pyridine
CID 23025530
1-(2,4-difluoro-3-pyridinyl)-2-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]ethanone
CID 58263543
3-methyl-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-2-en-1-one
CID 58263962
7-(8-carbazol-9-yldibenzofuran-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[4-(2-methylbutoxy)phenyl]pent-3-en-2-one;iridium
CID 59358466
7-(8-carbazol-9-yldibenzofuran-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[4-(2-methylbutoxy)phenyl]pent-3-en-2-one;platinum
CID 59359359
9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-1H-indol-5-yl]methyl]purin-6-amine
CID 67115876
5-[3-amino-5-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-6-[ethyl(methyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 68239672
5-(8-(1H-indol-2-yl)-2-methylimidazo[1,2-a]pyridin-6-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide
CID 71295655
2-(4-fluorophenyl)-N-methyl-6-(2-oxopyrrolidin-1-yl)-5-(1-phenyl-1H-benzo[d]imidazol-6-yl)benzofuran-3-carboxamide
CID 71295663

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-[6-methyl-9-[4-(trifluoromethyl)-2-pyridinyl]carbazol-2-yl]-1-phenylbenzimidazol-2-yl]-5H-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 2-tert-butyl-4-[4-[6-methyl-9-[4-(trifluoromethyl)-2-pyridinyl]carbazol-2-yl]-1-phenylbenzimidazol-2-yl]-5H-[1]benzofuro[3,2-c]carbazole (CID 176643384) is 2-tert-butyl-4-[4-[6-methyl-9-[4-(trifluoromethyl)-2-pyridinyl]carbazol-2-yl]-1-phenylbenzimidazol-2-yl]-5H-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 2-tert-butyl-4-[4-[6-methyl-9-[4-(trifluoromethyl)-2-pyridinyl]carbazol-2-yl]-1-phenylbenzimidazol-2-yl]-5H-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 2-tert-butyl-4-[4-[6-methyl-9-[4-(trifluoromethyl)-2-pyridinyl]carbazol-2-yl]-1-phenylbenzimidazol-2-yl]-5H-[1]benzofuro[3,2-c]carbazole is Cc1ccc2c(c1)c1ccc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc5c3[nH]c3ccc6c7ccccc7oc6c35)n4-c3ccccc3)cc1n2-c1cc(C(F)(F)F)ccn1.
What is the InChIKey of 2-tert-butyl-4-[4-[6-methyl-9-[4-(trifluoromethyl)-2-pyridinyl]carbazol-2-yl]-1-phenylbenzimidazol-2-yl]-5H-[1]benzofuro[3,2-c]carbazole?
The InChIKey is SIFYHFUNMNPHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38F3N5O/c1-30-17-22-43-39(25-30)36-19-18-31(26-45(36)62(43)47-29-32(23-24-58-47)54(55,56)57)35-14-10-15-44-50(35)60-52(61(44)34-11-6-5-7-12-34)41-28-33(53(2,3)4)27-40-48-42(59-49(40)41)21-20-38-37-13-8-9-16-46(37)63-51(38)48/h5-29,59H,1-4H3.
What are the key properties of 2-tert-butyl-4-[4-[6-methyl-9-[4-(trifluoromethyl)-2-pyridinyl]carbazol-2-yl]-1-phenylbenzimidazol-2-yl]-5H-[1]benzofuro[3,2-c]carbazole?
2-tert-butyl-4-[4-[6-methyl-9-[4-(trifluoromethyl)-2-pyridinyl]carbazol-2-yl]-1-phenylbenzimidazol-2-yl]-5H-[1]benzofuro[3,2-c]carbazole has a molecular weight of 829.93 g/mol, XLogP of 15.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-[6-methyl-9-[4-(trifluoromethyl)-2-pyridinyl]carbazol-2-yl]-1-phenylbenzimidazol-2-yl]-5H-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 176643384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).