ethane;6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile

C46H30F3N5S — CID 145193471

IUPACethane;6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile
SMILESCC.N#Cc1ccc2c(c1)c1cc(-c3cccc4c3ncn4-c3ccccc3)ccc1n2-c1cncc(-c2ccc3sc4c(C(F)(F)F)cccc4c3c2)c1
InChIInChI=1S/C44H24F3N5S.C2H6/c45-44(46,47)37-10-4-9-33-36-20-27(14-17-41(36)53-43(33)37)29-19-31(24-49-23-29)52-38-15-12-26(22-48)18-34(38)35-21-28(13-16-39(35)52)32-8-5-11-40-42(32)50-25-51(40)30-6-2-1-3-7-30;1-2/h1-21,23-25H;1-2H3
InChIKeySWTBREGQCXBXDS-UHFFFAOYSA-N
MW741.84 g/mol
LogP13.14
Rot. Bonds4

About ethane;6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile

ethane;6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile (PubChem CID 145193471) has the molecular formula C46H30F3N5S and a molecular weight of 741.84 g/mol. Its IUPAC name is ethane;6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Nameethane;6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile
PubChem CID145193471
Molecular FormulaC46H30F3N5S
Molecular Weight741.84 g/mol
Exact Mass741.22
IUPAC Nameethane;6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile
SMILESCC.N#Cc1ccc2c(c1)c1cc(-c3cccc4c3ncn4-c3ccccc3)ccc1n2-c1cncc(-c2ccc3sc4c(C(F)(F)F)cccc4c3c2)c1
InChIInChI=1S/C44H24F3N5S.C2H6/c45-44(46,47)37-10-4-9-33-36-20-27(14-17-41(36)53-43(33)37)29-19-31(24-49-23-29)52-38-15-12-26(22-48)18-34(38)35-21-28(13-16-39(35)52)32-8-5-11-40-42(32)50-25-51(40)30-6-2-1-3-7-30;1-2/h1-21,23-25H;1-2H3
InChIKeySWTBREGQCXBXDS-UHFFFAOYSA-N
XLogP13.14
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.84
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzo[b]thiophen-2-yl-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 11656831
2-[4-(7-Fluoro-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
CID 11361115
2-[4-[8-(1-Benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]acetonitrile
CID 11362541
2-[4-(7-Fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
CID 11417741
1-Ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole
CID 22380053
1-Ethyl-2-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole
CID 22380128
3-[4-(7-Fluoro-8-thiophen-2-yl-imidazo[4,5-c]quinolin-1-yl)-phenyl]-propionitrile
CID 69156230
3-[4-[8-(1-Benzothiophen-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
CID 69156947
3-[4-(7-Fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile
CID 69157031
2-[2-Fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
CID 69157560
2,3-Bis[2-fluoro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
CID 69157566
2,3-Bis[4-(7-fluoro-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
CID 69157596

Frequently Asked Questions

What is the IUPAC name of ethane;6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile?
The IUPAC name of ethane;6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile (CID 145193471) is ethane;6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile.
What is the SMILES notation for ethane;6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile?
The canonical SMILES for ethane;6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile is CC.N#Cc1ccc2c(c1)c1cc(-c3cccc4c3ncn4-c3ccccc3)ccc1n2-c1cncc(-c2ccc3sc4c(C(F)(F)F)cccc4c3c2)c1.
What is the InChIKey of ethane;6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile?
The InChIKey is SWTBREGQCXBXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24F3N5S.C2H6/c45-44(46,47)37-10-4-9-33-36-20-27(14-17-41(36)53-43(33)37)29-19-31(24-49-23-29)52-38-15-12-26(22-48)18-34(38)35-21-28(13-16-39(35)52)32-8-5-11-40-42(32)50-25-51(40)30-6-2-1-3-7-30;1-2/h1-21,23-25H;1-2H3.
What are the key properties of ethane;6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile?
ethane;6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile has a molecular weight of 741.84 g/mol, XLogP of 13.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile is sourced from PubChem (CID 145193471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).