9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile

C41H19F6N5 — CID 134473582

IUPAC9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1cc(C#N)c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1-n1c2ccccc2c2cc(C#N)ccc21
InChIInChI=1S/C41H19F6N5/c42-40(43,44)26-11-12-27(33(18-26)41(45,46)47)30-19-39(52-35-8-4-2-6-29(35)32-16-24(21-49)10-14-37(32)52)38(17-25(30)22-50)51-34-7-3-1-5-28(34)31-15-23(20-48)9-13-36(31)51/h1-19H
InChIKeyDLMNJEBVRHNCNK-UHFFFAOYSA-N
MW695.63 g/mol
LogP11.20
Rot. Bonds3

About 9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile

9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile (PubChem CID 134473582) has the molecular formula C41H19F6N5 and a molecular weight of 695.63 g/mol. Its IUPAC name is 9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
PubChem CID134473582
Molecular FormulaC41H19F6N5
Molecular Weight695.63 g/mol
Exact Mass695.15
IUPAC Name9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1cc(C#N)c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1-n1c2ccccc2c2cc(C#N)ccc21
InChIInChI=1S/C41H19F6N5/c42-40(43,44)26-11-12-27(33(18-26)41(45,46)47)30-19-39(52-35-8-4-2-6-29(35)32-16-24(21-49)10-14-37(32)52)38(17-25(30)22-50)51-34-7-3-1-5-28(34)31-15-23(20-48)9-13-36(31)51/h1-19H
InChIKeyDLMNJEBVRHNCNK-UHFFFAOYSA-N
XLogP11.20
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.63
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3,6-dicyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 134473609
2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134473580
2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134473578
9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 153423014
4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499082
4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 138567394
4,5-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402110
3-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 138499904
9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile
CID 153423050
5-[9-[2-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]-5-cyanophenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473751
4-[3-(2-carbazol-9-yl-5-cyanophenyl)carbazol-9-yl]-3-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 164743997
4-[4-[2-cyano-4-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 147357350

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile (CID 134473582) is 9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1cc(C#N)c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1-n1c2ccccc2c2cc(C#N)ccc21.
What is the InChIKey of 9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile?
The InChIKey is DLMNJEBVRHNCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H19F6N5/c42-40(43,44)26-11-12-27(33(18-26)41(45,46)47)30-19-39(52-35-8-4-2-6-29(35)32-16-24(21-49)10-14-37(32)52)38(17-25(30)22-50)51-34-7-3-1-5-28(34)31-15-23(20-48)9-13-36(31)51/h1-19H.
What are the key properties of 9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile?
9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile has a molecular weight of 695.63 g/mol, XLogP of 11.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 134473582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).