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

C38H20F6N4 — CID 162609734

IUPAC2-[3,5-bis[2-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
SMILESN#Cc1ccccc1-c1c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)cncc1-n1c2ccccc2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C38H20F6N4/c39-37(40,41)23-13-15-28-26-9-3-5-11-30(26)47(32(28)17-23)34-20-46-21-35(36(34)25-8-2-1-7-22(25)19-45)48-31-12-6-4-10-27(31)29-16-14-24(18-33(29)48)38(42,43)44/h1-18,20-21H
InChIKeyKKOCKKHHMACCPF-UHFFFAOYSA-N
MW646.59 g/mol
LogP10.85
Rot. Bonds3

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

2-[3,5-bis[2-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile (PubChem CID 162609734) has the molecular formula C38H20F6N4 and a molecular weight of 646.59 g/mol. Its IUPAC name is 2-[3,5-bis[2-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[3,5-bis[2-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
PubChem CID162609734
Molecular FormulaC38H20F6N4
Molecular Weight646.59 g/mol
Exact Mass646.16
IUPAC Name2-[3,5-bis[2-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
SMILESN#Cc1ccccc1-c1c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)cncc1-n1c2ccccc2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C38H20F6N4/c39-37(40,41)23-13-15-28-26-9-3-5-11-30(26)47(32(28)17-23)34-20-46-21-35(36(34)25-8-2-1-7-22(25)19-45)48-31-12-6-4-10-27(31)29-16-14-24(18-33(29)48)38(42,43)44/h1-18,20-21H
InChIKeyKKOCKKHHMACCPF-UHFFFAOYSA-N
XLogP10.85
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.59
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-bis(2-tert-butylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146544402
2-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 153248796
4-pyridin-4-yl-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134292666
2-[2,5-bis[3-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146546497
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-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134473580
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 162609082
2-[9-[3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]-4-pyridinyl]carbazol-3-yl]benzonitrile
CID 162614133
9-[4-(2-cyanophenyl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazole-2-carbonitrile
CID 153486506
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 162609084
4-(6-phenyl-2-pyridinyl)-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 146845706

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile?
The IUPAC name of 2-[3,5-bis[2-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile (CID 162609734) is 2-[3,5-bis[2-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[3,5-bis[2-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-[3,5-bis[2-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile is N#Cc1ccccc1-c1c(-n2c3ccccc3c3ccc(C(F)(F)F)cc32)cncc1-n1c2ccccc2c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-[3,5-bis[2-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile?
The InChIKey is KKOCKKHHMACCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20F6N4/c39-37(40,41)23-13-15-28-26-9-3-5-11-30(26)47(32(28)17-23)34-20-46-21-35(36(34)25-8-2-1-7-22(25)19-45)48-31-12-6-4-10-27(31)29-16-14-24(18-33(29)48)38(42,43)44/h1-18,20-21H.
What are the key properties of 2-[3,5-bis[2-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile?
2-[3,5-bis[2-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile has a molecular weight of 646.59 g/mol, XLogP of 10.85, 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[2-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 162609734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).