9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile

C41H19F6N5 — CID 153423014

IUPAC9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)c(-n2c3ccccc3c3cc(C#N)ccc32)cc1-c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C41H19F6N5/c1-50-26-12-15-37-31(19-26)29-7-3-5-9-35(29)52(37)39-17-24(22-49)38(20-32(39)27-13-11-25(40(42,43)44)18-33(27)41(45,46)47)51-34-8-4-2-6-28(34)30-16-23(21-48)10-14-36(30)51/h2-20H
InChIKeyFEGZMLGAYPVOTK-UHFFFAOYSA-N
MW695.63 g/mol
LogP11.88
Rot. Bonds3

About 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile

9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile (PubChem CID 153423014) has the molecular formula C41H19F6N5 and a molecular weight of 695.63 g/mol. Its IUPAC name is 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
PubChem CID153423014
Molecular FormulaC41H19F6N5
Molecular Weight695.63 g/mol
Exact Mass695.15
IUPAC Name9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)c(-n2c3ccccc3c3cc(C#N)ccc32)cc1-c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C41H19F6N5/c1-50-26-12-15-37-31(19-26)29-7-3-5-9-35(29)52(37)39-17-24(22-49)38(20-32(39)27-13-11-25(40(42,43)44)18-33(27)41(45,46)47)51-34-8-4-2-6-28(34)30-16-23(21-48)10-14-36(30)51/h2-20H
InChIKeyFEGZMLGAYPVOTK-UHFFFAOYSA-N
XLogP11.88
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.63
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile
CID 153423050
9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3,6-dicyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 134473609
9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 134473582
5-[3-(3-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153302793
2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 153302971
9-[2-cyano-4-(3,6-diisocyanocarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 158394056
9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 155646735
4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 138567394
9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155654198
2-[2-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153302998
4-[9-[2-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-5-cyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499082
3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2-(3,6-dimethylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile;9-[5-cyano-2-[2-(3,6-diisocyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole-3,6-dicarbonitrile;9-[5-cyano-2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile;4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylcarbazol-9-yl)phenyl]-3-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 158525517

Frequently Asked Questions

What is the IUPAC name of 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile (CID 153423014) is 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)c(-n2c3ccccc3c3cc(C#N)ccc32)cc1-c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile?
The InChIKey is FEGZMLGAYPVOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H19F6N5/c1-50-26-12-15-37-31(19-26)29-7-3-5-9-35(29)52(37)39-17-24(22-49)38(20-32(39)27-13-11-25(40(42,43)44)18-33(27)41(45,46)47)51-34-8-4-2-6-28(34)30-16-23(21-48)10-14-36(30)51/h2-20H.
What are the key properties of 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile?
9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile has a molecular weight of 695.63 g/mol, XLogP of 11.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 153423014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).