2,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile

C43H17F18N3 — CID 137392860

IUPAC2,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-c2c(C(F)(F)F)cccc2C(F)(F)F)cc1-n1c2cc(C(F)(F)F)ccc2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C43H17F18N3/c44-38(45,46)20-4-8-24-25-9-5-21(39(47,48)49)14-34(25)63(33(24)13-20)31-17-28(37-29(42(56,57)58)2-1-3-30(37)43(59,60)61)32(12-19(31)18-62)64-35-15-22(40(50,51)52)6-10-26(35)27-11-7-23(16-36(27)64)41(53,54)55/h1-17H
InChIKeyHZPOZUCXNSIWAP-UHFFFAOYSA-N
MW917.59 g/mol
LogP15.53
Rot. Bonds3

About 2,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile

2,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile (PubChem CID 137392860) has the molecular formula C43H17F18N3 and a molecular weight of 917.59 g/mol. Its IUPAC name is 2,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
PubChem CID137392860
Molecular FormulaC43H17F18N3
Molecular Weight917.59 g/mol
Exact Mass917.11
IUPAC Name2,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1cc(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-c2c(C(F)(F)F)cccc2C(F)(F)F)cc1-n1c2cc(C(F)(F)F)ccc2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C43H17F18N3/c44-38(45,46)20-4-8-24-25-9-5-21(39(47,48)49)14-34(25)63(33(24)13-20)31-17-28(37-29(42(56,57)58)2-1-3-30(37)43(59,60)61)32(12-19(31)18-62)64-35-15-22(40(50,51)52)6-10-26(35)27-11-7-23(16-36(27)64)41(53,54)55/h1-17H
InChIKeyHZPOZUCXNSIWAP-UHFFFAOYSA-N
XLogP15.53
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.59
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381579
2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134473580
4-(3-cyanophenyl)-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 146237826
4,5-bis[2,7-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 162571618
4-pyridin-4-yl-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134292666
4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 138567394
2,5-bis(2-methylcarbazol-9-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile;2-methyl-9-[4-(2-methylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]carbazole
CID 161271850
4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 159441695
2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 158815524
4-(6-phenyl-2-pyridinyl)-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 146845706
9-[2-cyano-4-(2,7-dicyanocarbazol-9-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole-2,7-dicarbonitrile
CID 142502036
4-[2,6-bis(trifluoromethyl)phenyl]-2-[3-(4-methylphenyl)carbazol-9-yl]-5-(3-phenylcarbazol-9-yl)benzonitrile
CID 146519822

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile (CID 137392860) is 2,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile is N#Cc1cc(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-c2c(C(F)(F)F)cccc2C(F)(F)F)cc1-n1c2cc(C(F)(F)F)ccc2c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is HZPOZUCXNSIWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H17F18N3/c44-38(45,46)20-4-8-24-25-9-5-21(39(47,48)49)14-34(25)63(33(24)13-20)31-17-28(37-29(42(56,57)58)2-1-3-30(37)43(59,60)61)32(12-19(31)18-62)64-35-15-22(40(50,51)52)6-10-26(35)27-11-7-23(16-36(27)64)41(53,54)55/h1-17H.
What are the key properties of 2,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile?
2,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 917.59 g/mol, XLogP of 15.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 137392860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).