4-[2-isocyano-4,5-bis(3-methylcarbazol-9-yl)phenyl]-3-(trifluoromethyl)benzonitrile

C41H25F3N4 — CID 153302842

IUPAC4-[2-isocyano-4,5-bis(3-methylcarbazol-9-yl)phenyl]-3-(trifluoromethyl)benzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)cc1-c1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C41H25F3N4/c1-24-12-16-37-31(18-24)28-8-4-6-10-35(28)47(37)39-21-30(27-15-14-26(23-45)20-33(27)41(42,43)44)34(46-3)22-40(39)48-36-11-7-5-9-29(36)32-19-25(2)13-17-38(32)48/h4-22H,1-2H3
InChIKeyZMMITJMPJUIJOJ-UHFFFAOYSA-N
MW630.67 g/mol
LogP11.61
Rot. Bonds3

About 4-[2-isocyano-4,5-bis(3-methylcarbazol-9-yl)phenyl]-3-(trifluoromethyl)benzonitrile

4-[2-isocyano-4,5-bis(3-methylcarbazol-9-yl)phenyl]-3-(trifluoromethyl)benzonitrile (PubChem CID 153302842) has the molecular formula C41H25F3N4 and a molecular weight of 630.67 g/mol. Its IUPAC name is 4-[2-isocyano-4,5-bis(3-methylcarbazol-9-yl)phenyl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-isocyano-4,5-bis(3-methylcarbazol-9-yl)phenyl]-3-(trifluoromethyl)benzonitrile
PubChem CID153302842
Molecular FormulaC41H25F3N4
Molecular Weight630.67 g/mol
Exact Mass630.20
IUPAC Name4-[2-isocyano-4,5-bis(3-methylcarbazol-9-yl)phenyl]-3-(trifluoromethyl)benzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)cc1-c1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C41H25F3N4/c1-24-12-16-37-31(18-24)28-8-4-6-10-35(28)47(37)39-21-30(27-15-14-26(23-45)20-33(27)41(42,43)44)34(46-3)22-40(39)48-36-11-7-5-9-29(36)32-19-25(2)13-17-38(32)48/h4-22H,1-2H3
InChIKeyZMMITJMPJUIJOJ-UHFFFAOYSA-N
XLogP11.61
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.67
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[2-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile
CID 153302987
4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-methylcarbazol-9-yl)benzonitrile
CID 153303052
4-[4,5-bis[2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]-3-(trifluoromethyl)benzonitrile
CID 153302782
2-[4,5-bis[3-(4-cyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile
CID 153302781
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,5-bis(2,7-dimethylcarbazol-9-yl)benzonitrile
CID 153303102
2-[2-isocyano-4,5-bis[3-(3-methylphenyl)carbazol-9-yl]phenyl]-5-(trifluoromethyl)benzonitrile
CID 153302974
4-[2-[2-isocyano-6-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-3-methylbenzonitrile
CID 157400805
4-(3-methylcarbazol-9-yl)-3-[2-(3-methylcarbazol-9-yl)-6-(trifluoromethyl)phenyl]benzonitrile
CID 139525951
9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 153423014
5-[3-(3-cyanophenyl)carbazol-9-yl]-4-[4-cyano-2-(trifluoromethyl)phenyl]-2-[3-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153302793
3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2-isocyano-4-methylphenyl)phenyl]benzonitrile
CID 157073153
4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 153302919

Frequently Asked Questions

What is the IUPAC name of 4-[2-isocyano-4,5-bis(3-methylcarbazol-9-yl)phenyl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-isocyano-4,5-bis(3-methylcarbazol-9-yl)phenyl]-3-(trifluoromethyl)benzonitrile (CID 153302842) is 4-[2-isocyano-4,5-bis(3-methylcarbazol-9-yl)phenyl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-isocyano-4,5-bis(3-methylcarbazol-9-yl)phenyl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-isocyano-4,5-bis(3-methylcarbazol-9-yl)phenyl]-3-(trifluoromethyl)benzonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)cc1-c1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[2-isocyano-4,5-bis(3-methylcarbazol-9-yl)phenyl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is ZMMITJMPJUIJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25F3N4/c1-24-12-16-37-31(18-24)28-8-4-6-10-35(28)47(37)39-21-30(27-15-14-26(23-45)20-33(27)41(42,43)44)34(46-3)22-40(39)48-36-11-7-5-9-29(36)32-19-25(2)13-17-38(32)48/h4-22H,1-2H3.
What are the key properties of 4-[2-isocyano-4,5-bis(3-methylcarbazol-9-yl)phenyl]-3-(trifluoromethyl)benzonitrile?
4-[2-isocyano-4,5-bis(3-methylcarbazol-9-yl)phenyl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 630.67 g/mol, XLogP of 11.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-isocyano-4,5-bis(3-methylcarbazol-9-yl)phenyl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 153302842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).