9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile

C43H17F6N7 — CID 153423050

IUPAC9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile
SMILES[C-]#[N+]c1ccc2c3ccc(C#N)cc3n(-c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)c(-n4c5cc(C#N)ccc5c5ccc([N+]#[C-])cc54)cc3C#N)c2c1
InChIInChI=1S/C43H17F6N7/c1-53-27-6-11-32-30-8-3-23(20-50)13-37(30)55(40(32)17-27)36-19-34(29-10-5-26(42(44,45)46)16-35(29)43(47,48)49)39(15-25(36)22-52)56-38-14-24(21-51)4-9-31(38)33-12-7-28(54-2)18-41(33)56/h3-19H
InChIKeyQUFXXCUOXPECFU-UHFFFAOYSA-N
MW745.65 g/mol
LogP12.30
Rot. Bonds3

About 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile

9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile (PubChem CID 153423050) has the molecular formula C43H17F6N7 and a molecular weight of 745.65 g/mol. Its IUPAC name is 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile.

Molecular Properties

Compound Name9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile
PubChem CID153423050
Molecular FormulaC43H17F6N7
Molecular Weight745.65 g/mol
Exact Mass745.14
IUPAC Name9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile
SMILES[C-]#[N+]c1ccc2c3ccc(C#N)cc3n(-c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)c(-n4c5cc(C#N)ccc5c5ccc([N+]#[C-])cc54)cc3C#N)c2c1
InChIInChI=1S/C43H17F6N7/c1-53-27-6-11-32-30-8-3-23(20-50)13-37(30)55(40(32)17-27)36-19-34(29-10-5-26(42(44,45)46)16-35(29)43(47,48)49)39(15-25(36)22-52)56-38-14-24(21-51)4-9-31(38)33-12-7-28(54-2)18-41(33)56/h3-19H
InChIKeyQUFXXCUOXPECFU-UHFFFAOYSA-N
XLogP12.30
TPSA89.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.65
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 153423014
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
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-bis(2,7-dimethylcarbazol-9-yl)benzonitrile
CID 153303102
2,5-bis[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]benzonitrile
CID 153302971
5-[3-(3-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153302793
2-[2-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153302998
4-[2,4-bis(trifluoromethyl)phenyl]-2,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 138567394
9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile
CID 155646678
9-[2-cyano-4-(3,6-diisocyanocarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 158394056
9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(2,7-dicyanocarbazol-9-yl)phenyl]carbazole-2,7-dicarbonitrile
CID 134287663
2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134473580

Frequently Asked Questions

What is the IUPAC name of 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile?
The IUPAC name of 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile (CID 153423050) is 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile.
What is the SMILES notation for 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile?
The canonical SMILES for 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile is [C-]#[N+]c1ccc2c3ccc(C#N)cc3n(-c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)c(-n4c5cc(C#N)ccc5c5ccc([N+]#[C-])cc54)cc3C#N)c2c1.
What is the InChIKey of 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile?
The InChIKey is QUFXXCUOXPECFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H17F6N7/c1-53-27-6-11-32-30-8-3-23(20-50)13-37(30)55(40(32)17-27)36-19-34(29-10-5-26(42(44,45)46)16-35(29)43(47,48)49)39(15-25(36)22-52)56-38-14-24(21-51)4-9-31(38)33-12-7-28(54-2)18-41(33)56/h3-19H.
What are the key properties of 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile?
9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile has a molecular weight of 745.65 g/mol, XLogP of 12.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile is sourced from PubChem (CID 153423050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).