3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile

C40H18F12N4 — CID 142495144

IUPAC3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile
SMILESN#Cc1cccc(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1-c1ncccc1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C40H18F12N4/c41-37(42,43)21-6-10-29-25(15-21)26-16-22(38(44,45)46)7-11-30(26)55(29)33-4-1-3-20(19-53)35(33)36-34(5-2-14-54-36)56-31-12-8-23(39(47,48)49)17-27(31)28-18-24(40(50,51)52)9-13-32(28)56/h1-18H
InChIKeyPJVGBJCNUOMVRI-UHFFFAOYSA-N
MW782.59 g/mol
LogP12.89
Rot. Bonds3

About 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile

3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile (PubChem CID 142495144) has the molecular formula C40H18F12N4 and a molecular weight of 782.59 g/mol. Its IUPAC name is 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile
PubChem CID142495144
Molecular FormulaC40H18F12N4
Molecular Weight782.59 g/mol
Exact Mass782.13
IUPAC Name3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile
SMILESN#Cc1cccc(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1-c1ncccc1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C40H18F12N4/c41-37(42,43)21-6-10-29-25(15-21)26-16-22(38(44,45)46)7-11-30(26)55(29)33-4-1-3-20(19-53)35(33)36-34(5-2-14-54-36)56-31-12-8-23(39(47,48)49)17-27(31)28-18-24(40(50,51)52)9-13-32(28)56/h1-18H
InChIKeyPJVGBJCNUOMVRI-UHFFFAOYSA-N
XLogP12.89
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.59
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-cyanophenyl)carbazol-9-yl]-2-[3-[3-(2-cyanophenyl)carbazol-9-yl]-2-pyridinyl]benzonitrile
CID 142495063
4-(3-carbazol-9-ylcarbazol-9-yl)-3-[3-(3-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]benzene-1,2-dicarbonitrile;9-[2-[2-cyano-6-(3,6-diisocyanocarbazol-9-yl)phenyl]-3-pyridinyl]carbazole-3,6-dicarbonitrile;9-[2-[2-cyano-6-(3-isocyanocarbazol-9-yl)phenyl]-3-pyridinyl]carbazole-3-carbonitrile;3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2-[3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2-pyridinyl]benzonitrile;3-(3-methylcarbazol-9-yl)-2-[3-[3-(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile
CID 161087203
2-[2-[2,4-bis(trifluoromethyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 138498905
3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-[3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]benzonitrile
CID 153455511
2-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 153248796
3-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-6-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499837
2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 139525947
3-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-cyano-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 148740453
2-[3-[3-(4-cyanophenyl)carbazol-9-yl]-2-pyridinyl]-3-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153455468
3-(3-phenylcarbazol-9-yl)-2-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]benzonitrile
CID 139525922
3-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-2-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-5-[2-cyano-5-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 163422155
4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(6-phenyl-2-pyridinyl)benzonitrile
CID 147088605

Frequently Asked Questions

What is the IUPAC name of 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile?
The IUPAC name of 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile (CID 142495144) is 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile?
The canonical SMILES for 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile is N#Cc1cccc(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1-c1ncccc1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile?
The InChIKey is PJVGBJCNUOMVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H18F12N4/c41-37(42,43)21-6-10-29-25(15-21)26-16-22(38(44,45)46)7-11-30(26)55(29)33-4-1-3-20(19-53)35(33)36-34(5-2-14-54-36)56-31-12-8-23(39(47,48)49)17-27(31)28-18-24(40(50,51)52)9-13-32(28)56/h1-18H.
What are the key properties of 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile?
3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile has a molecular weight of 782.59 g/mol, XLogP of 12.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 142495144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).