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

C37H20F6N4 — CID 155014643

IUPAC3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C37H20F6N4/c38-36(39,40)25-12-15-32-28(18-25)29-19-26(37(41,42)43)13-16-33(29)47(32)34-17-22(21-44)11-14-27(34)35-45-30(23-7-3-1-4-8-23)20-31(46-35)24-9-5-2-6-10-24/h1-20H
InChIKeyKUHAITNYAKAJPQ-UHFFFAOYSA-N
MW634.58 g/mol
LogP10.48
Rot. Bonds4

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

3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile (PubChem CID 155014643) has the molecular formula C37H20F6N4 and a molecular weight of 634.58 g/mol. Its IUPAC name is 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
PubChem CID155014643
Molecular FormulaC37H20F6N4
Molecular Weight634.58 g/mol
Exact Mass634.16
IUPAC Name3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C37H20F6N4/c38-36(39,40)25-12-15-32-28(18-25)29-19-26(37(41,42)43)13-16-33(29)47(32)34-17-22(21-44)11-14-27(34)35-45-30(23-7-3-1-4-8-23)20-31(46-35)24-9-5-2-6-10-24/h1-20H
InChIKeyKUHAITNYAKAJPQ-UHFFFAOYSA-N
XLogP10.48
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.58
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 162612587
3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[4-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163896682
3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 155014674
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 142543910
4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155003391
3-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134512748
9-[2,6-bis(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazole-3-carbonitrile
CID 156511431
3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 138515731
9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155447531
3-[4-[5-cyano-2-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 159701387
2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 138729233
9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 138486552

Frequently Asked Questions

What is the IUPAC name of 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
The IUPAC name of 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile (CID 155014643) is 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
The canonical SMILES for 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile is N#Cc1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
The InChIKey is KUHAITNYAKAJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20F6N4/c38-36(39,40)25-12-15-32-28(18-25)29-19-26(37(41,42)43)13-16-33(29)47(32)34-17-22(21-44)11-14-27(34)35-45-30(23-7-3-1-4-8-23)20-31(46-35)24-9-5-2-6-10-24/h1-20H.
What are the key properties of 3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile?
3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile has a molecular weight of 634.58 g/mol, XLogP of 10.48, 4 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]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 155014643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).