9-[2-cyano-4-(3,6-diisocyanocarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile

C43H20F3N7 — CID 158394056

IUPAC9-[2-cyano-4-(3,6-diisocyanocarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1cc(C#N)c(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)cc1-c1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C43H20F3N7/c1-24-12-27(16-29(13-24)43(44,45)46)32-20-41(52-37-8-4-25(21-47)14-33(37)34-15-26(22-48)5-9-38(34)52)28(23-49)17-42(32)53-39-10-6-30(50-2)18-35(39)36-19-31(51-3)7-11-40(36)53/h4-20H,1H3
InChIKeyMZPNDTFZEICYHB-UHFFFAOYSA-N
MW691.68 g/mol
LogP11.59
Rot. Bonds3

About 9-[2-cyano-4-(3,6-diisocyanocarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile

9-[2-cyano-4-(3,6-diisocyanocarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile (PubChem CID 158394056) has the molecular formula C43H20F3N7 and a molecular weight of 691.68 g/mol. Its IUPAC name is 9-[2-cyano-4-(3,6-diisocyanocarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

Compound Name9-[2-cyano-4-(3,6-diisocyanocarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
PubChem CID158394056
Molecular FormulaC43H20F3N7
Molecular Weight691.68 g/mol
Exact Mass691.17
IUPAC Name9-[2-cyano-4-(3,6-diisocyanocarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1cc(C#N)c(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)cc1-c1cc(C)cc(C(F)(F)F)c1
InChIInChI=1S/C43H20F3N7/c1-24-12-27(16-29(13-24)43(44,45)46)32-20-41(52-37-8-4-25(21-47)14-33(37)34-15-26(22-48)5-9-38(34)52)28(23-49)17-42(32)53-39-10-6-30(50-2)18-35(39)36-19-31(51-3)7-11-40(36)53/h4-20H,1H3
InChIKeyMZPNDTFZEICYHB-UHFFFAOYSA-N
XLogP11.59
TPSA89.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.68
LogP ≤ 511.59
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

4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 140846740
2,5-bis(3,6-dimethylcarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile;9-[4-(3,6-dimethylcarbazol-9-yl)-2-[3-isocyano-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]-3,6-dimethylcarbazole
CID 159967050
9-[5-cyano-2-(3-cyanocarbazol-9-yl)-4-[3-isocyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155654198
9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 153423014
2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295590
9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 155646735
9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(2,7-dicyanocarbazol-9-yl)phenyl]carbazole-2,7-dicarbonitrile
CID 134287663
4-[9-[5-cyano-2-[2-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 157112803
2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295588
5-[9-[4-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-cyanophenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 134300579
4,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-2-[3-isocyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155654234
4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 159351324

Frequently Asked Questions

What is the IUPAC name of 9-[2-cyano-4-(3,6-diisocyanocarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile?
The IUPAC name of 9-[2-cyano-4-(3,6-diisocyanocarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile (CID 158394056) is 9-[2-cyano-4-(3,6-diisocyanocarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile.
What is the SMILES notation for 9-[2-cyano-4-(3,6-diisocyanocarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile?
The canonical SMILES for 9-[2-cyano-4-(3,6-diisocyanocarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1cc(C#N)c(-n2c3ccc(C#N)cc3c3cc(C#N)ccc32)cc1-c1cc(C)cc(C(F)(F)F)c1.
What is the InChIKey of 9-[2-cyano-4-(3,6-diisocyanocarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile?
The InChIKey is MZPNDTFZEICYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H20F3N7/c1-24-12-27(16-29(13-24)43(44,45)46)32-20-41(52-37-8-4-25(21-47)14-33(37)34-15-26(22-48)5-9-38(34)52)28(23-49)17-42(32)53-39-10-6-30(50-2)18-35(39)36-19-31(51-3)7-11-40(36)53/h4-20H,1H3.
What are the key properties of 9-[2-cyano-4-(3,6-diisocyanocarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile?
9-[2-cyano-4-(3,6-diisocyanocarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile has a molecular weight of 691.68 g/mol, XLogP of 11.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-cyano-4-(3,6-diisocyanocarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 158394056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).