5-[3,5-bis(3-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile

C41H19F3N6 — CID 162612245

IUPAC5-[3,5-bis(3-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2cc(-n3c4ccccc4c4cc(C#N)ccc43)c(C(F)(F)F)c(-n3c4ccccc4c4cc(C#N)ccc43)c2)c1
InChIInChI=1S/C41H19F3N6/c42-41(43,44)40-38(49-34-7-3-1-5-30(34)32-16-24(20-45)9-11-36(32)49)18-29(28-14-26(22-47)13-27(15-28)23-48)19-39(40)50-35-8-4-2-6-31(35)33-17-25(21-46)10-12-37(33)50/h1-19H
InChIKeyRLRPGKXOQMOSHO-UHFFFAOYSA-N
MW652.64 g/mol
LogP10.05
Rot. Bonds3

About 5-[3,5-bis(3-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile

5-[3,5-bis(3-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 162612245) has the molecular formula C41H19F3N6 and a molecular weight of 652.64 g/mol. Its IUPAC name is 5-[3,5-bis(3-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[3,5-bis(3-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
PubChem CID162612245
Molecular FormulaC41H19F3N6
Molecular Weight652.64 g/mol
Exact Mass652.16
IUPAC Name5-[3,5-bis(3-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2cc(-n3c4ccccc4c4cc(C#N)ccc43)c(C(F)(F)F)c(-n3c4ccccc4c4cc(C#N)ccc43)c2)c1
InChIInChI=1S/C41H19F3N6/c42-41(43,44)40-38(49-34-7-3-1-5-30(34)32-16-24(20-45)9-11-36(32)49)18-29(28-14-26(22-47)13-27(15-28)23-48)19-39(40)50-35-8-4-2-6-31(35)33-17-25(21-46)10-12-37(33)50/h1-19H
InChIKeyRLRPGKXOQMOSHO-UHFFFAOYSA-N
XLogP10.05
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.64
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3,5-di(carbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 139538793
5-[3,5-bis(2-methylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 162612235
5-[3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 162612242
5-[3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 162612272
5-[3,5-bis[2-(2-cyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 162612269
5-[9-[3-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 146238063
3-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146237861
3-[3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile;3-[3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile;3-[3,5-bis(2-phenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile;3-[3,5-bis(3-phenylcarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 160603792
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137386596
3-[3,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238097
5-[2-[3-[3-carbazol-9-yl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-cyanophenyl]benzene-1,3-dicarbonitrile
CID 164744006
9-[3-[3-(1-carbazol-9-ylcarbazol-9-yl)-5-cyanophenyl]-5-cyanophenyl]carbazole-3-carbonitrile
CID 154958994

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(3-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[3,5-bis(3-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile (CID 162612245) is 5-[3,5-bis(3-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[3,5-bis(3-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[3,5-bis(3-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2cc(-n3c4ccccc4c4cc(C#N)ccc43)c(C(F)(F)F)c(-n3c4ccccc4c4cc(C#N)ccc43)c2)c1.
What is the InChIKey of 5-[3,5-bis(3-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is RLRPGKXOQMOSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H19F3N6/c42-41(43,44)40-38(49-34-7-3-1-5-30(34)32-16-24(20-45)9-11-36(32)49)18-29(28-14-26(22-47)13-27(15-28)23-48)19-39(40)50-35-8-4-2-6-31(35)33-17-25(21-46)10-12-37(33)50/h1-19H.
What are the key properties of 5-[3,5-bis(3-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile?
5-[3,5-bis(3-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 652.64 g/mol, XLogP of 10.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(3-cyanocarbazol-9-yl)-4-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 162612245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).