2-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile

C40H18F12N4 — CID 153248796

IUPAC2-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
SMILESN#Cc1ccccc1-c1c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)cncc1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C40H18F12N4/c41-37(42,43)21-5-9-30-26(13-21)27-14-22(38(44,45)46)6-10-31(27)55(30)34-18-54-19-35(36(34)25-4-2-1-3-20(25)17-53)56-32-11-7-23(39(47,48)49)15-28(32)29-16-24(40(50,51)52)8-12-33(29)56/h1-16,18-19H
InChIKeyWSXGAQJHFCXQJM-UHFFFAOYSA-N
MW782.59 g/mol
LogP12.89
Rot. Bonds3

About 2-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile

2-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile (PubChem CID 153248796) has the molecular formula C40H18F12N4 and a molecular weight of 782.59 g/mol. Its IUPAC name is 2-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
PubChem CID153248796
Molecular FormulaC40H18F12N4
Molecular Weight782.59 g/mol
Exact Mass782.13
IUPAC Name2-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
SMILESN#Cc1ccccc1-c1c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)cncc1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C40H18F12N4/c41-37(42,43)21-5-9-30-26(13-21)27-14-22(38(44,45)46)6-10-31(27)55(30)34-18-54-19-35(36(34)25-4-2-1-3-20(25)17-53)56-32-11-7-23(39(47,48)49)15-28(32)29-16-24(40(50,51)52)8-12-33(29)56/h1-16,18-19H
InChIKeyWSXGAQJHFCXQJM-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

2-[3,5-bis[2-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 162609734
2-[3,5-bis(2-tert-butylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146544402
2-[2,5-bis[3-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146546497
2-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146544225
2-[3,5-bis[3-(3-methylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146544406
2-[3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 142452378
2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 139525947
2-[9-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
CID 142501874
2-[9-[3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]carbazol-3-yl]benzonitrile
CID 162614133
2-[3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146543797
3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile
CID 142495144
2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 138729233

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile?
The IUPAC name of 2-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile (CID 153248796) is 2-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile is N#Cc1ccccc1-c1c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)cncc1-n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile?
The InChIKey is WSXGAQJHFCXQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H18F12N4/c41-37(42,43)21-5-9-30-26(13-21)27-14-22(38(44,45)46)6-10-31(27)55(30)34-18-54-19-35(36(34)25-4-2-1-3-20(25)17-53)56-32-11-7-23(39(47,48)49)15-28(32)29-16-24(40(50,51)52)8-12-33(29)56/h1-16,18-19H.
What are the key properties of 2-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile?
2-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-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 2-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 153248796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).