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

C44H24F3N5S — CID 134343622

IUPAC6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(-c3cccc4c3ncn4-c3ccccc3)ccc1n2-c1cncc(-c2ccc3sc4c(C(F)(F)F)cccc4c3c2)c1
InChIInChI=1S/C44H24F3N5S/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/h1-21,23-25H
InChIKeyADCWRLXUJQBQTD-UHFFFAOYSA-N
MW711.77 g/mol
LogP12.11
Rot. Bonds4

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

6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile (PubChem CID 134343622) has the molecular formula C44H24F3N5S and a molecular weight of 711.77 g/mol. Its IUPAC name is 6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile
PubChem CID134343622
Molecular FormulaC44H24F3N5S
Molecular Weight711.77 g/mol
Exact Mass711.17
IUPAC Name6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(-c3cccc4c3ncn4-c3ccccc3)ccc1n2-c1cncc(-c2ccc3sc4c(C(F)(F)F)cccc4c3c2)c1
InChIInChI=1S/C44H24F3N5S/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/h1-21,23-25H
InChIKeyADCWRLXUJQBQTD-UHFFFAOYSA-N
XLogP12.11
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.77
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile?
The IUPAC name of 6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile (CID 134343622) is 6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile.
What is the SMILES notation for 6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile?
The canonical SMILES for 6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1cc(-c3cccc4c3ncn4-c3ccccc3)ccc1n2-c1cncc(-c2ccc3sc4c(C(F)(F)F)cccc4c3c2)c1.
What is the InChIKey of 6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile?
The InChIKey is ADCWRLXUJQBQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24F3N5S/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/h1-21,23-25H.
What are the key properties of 6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile?
6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile has a molecular weight of 711.77 g/mol, XLogP of 12.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]-3-pyridinyl]carbazole-3-carbonitrile is sourced from PubChem (CID 134343622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).