3-[9-[3-[2-[3-(3-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]carbazol-3-yl]benzonitrile

C50H28F3N5 — CID 162614131

IUPAC3-[9-[3-[2-[3-(3-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]carbazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccncc2-c2ccc(C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4cccc(C#N)c4)ccc32)c1
InChIInChI=1S/C50H28F3N5/c51-50(52,53)37-17-18-40(49(27-37)58-45-14-4-2-12-39(45)42-26-36(16-20-47(42)58)34-10-6-8-32(24-34)29-55)43-30-56-22-21-48(43)57-44-13-3-1-11-38(44)41-25-35(15-19-46(41)57)33-9-5-7-31(23-33)28-54/h1-27,30H
InChIKeyNKBGAGSJSGABAZ-UHFFFAOYSA-N
MW755.80 g/mol
LogP13.04
Rot. Bonds5

About 3-[9-[3-[2-[3-(3-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]carbazol-3-yl]benzonitrile

3-[9-[3-[2-[3-(3-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]carbazol-3-yl]benzonitrile (PubChem CID 162614131) has the molecular formula C50H28F3N5 and a molecular weight of 755.80 g/mol. Its IUPAC name is 3-[9-[3-[2-[3-(3-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]carbazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[9-[3-[2-[3-(3-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]carbazol-3-yl]benzonitrile
PubChem CID162614131
Molecular FormulaC50H28F3N5
Molecular Weight755.80 g/mol
Exact Mass755.23
IUPAC Name3-[9-[3-[2-[3-(3-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]carbazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccncc2-c2ccc(C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4cccc(C#N)c4)ccc32)c1
InChIInChI=1S/C50H28F3N5/c51-50(52,53)37-17-18-40(49(27-37)58-45-14-4-2-12-39(45)42-26-36(16-20-47(42)58)34-10-6-8-32(24-34)29-55)43-30-56-22-21-48(43)57-44-13-3-1-11-38(44)41-25-35(15-19-46(41)57)33-9-5-7-31(23-33)28-54/h1-27,30H
InChIKeyNKBGAGSJSGABAZ-UHFFFAOYSA-N
XLogP13.04
TPSA70.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.80
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[9-[3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]carbazol-3-yl]benzonitrile
CID 162614133
4-[4-[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 157398570
3-[4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-pyridinyl]-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 159152153
3-[3-(3-phenylcarbazol-9-yl)-4-[4-phenyl-6-[2-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174171018
4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146409764
4-carbazol-9-yl-3-[2-carbazol-9-yl-4-(trifluoromethyl)phenyl]benzonitrile
CID 139526319
3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 138486656
3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238200
3-[3-(2-cyanophenyl)carbazol-9-yl]-4-[4-[3-(2-cyanophenyl)carbazol-9-yl]-3-pyridinyl]benzonitrile
CID 142495084
3-[4-(3,6-diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174171020
3-[5-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138499490
3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-pyridinyl]benzonitrile
CID 142495034

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-[2-[3-(3-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]carbazol-3-yl]benzonitrile?
The IUPAC name of 3-[9-[3-[2-[3-(3-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]carbazol-3-yl]benzonitrile (CID 162614131) is 3-[9-[3-[2-[3-(3-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]carbazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[9-[3-[2-[3-(3-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]carbazol-3-yl]benzonitrile?
The canonical SMILES for 3-[9-[3-[2-[3-(3-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]carbazol-3-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccncc2-c2ccc(C(F)(F)F)cc2-n2c3ccccc3c3cc(-c4cccc(C#N)c4)ccc32)c1.
What is the InChIKey of 3-[9-[3-[2-[3-(3-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]carbazol-3-yl]benzonitrile?
The InChIKey is NKBGAGSJSGABAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28F3N5/c51-50(52,53)37-17-18-40(49(27-37)58-45-14-4-2-12-39(45)42-26-36(16-20-47(42)58)34-10-6-8-32(24-34)29-55)43-30-56-22-21-48(43)57-44-13-3-1-11-38(44)41-25-35(15-19-46(41)57)33-9-5-7-31(23-33)28-54/h1-27,30H.
What are the key properties of 3-[9-[3-[2-[3-(3-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]carbazol-3-yl]benzonitrile?
3-[9-[3-[2-[3-(3-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]carbazol-3-yl]benzonitrile has a molecular weight of 755.80 g/mol, XLogP of 13.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[3-[2-[3-(3-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 162614131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).