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

C41H25F3N4 — CID 153302919

IUPAC4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(2-methylcarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1cc(C(F)(F)F)ccc1-c1c(-n2c3ccccc3c3ccc(C)cc32)cc(C#N)cc1-n1c2ccccc2c2ccc(C)cc21
InChIInChI=1S/C41H25F3N4/c1-24-12-15-30-28-8-4-6-10-34(28)47(36(30)18-24)38-20-26(23-45)21-39(40(38)32-17-14-27(41(42,43)44)22-33(32)46-3)48-35-11-7-5-9-29(35)31-16-13-25(2)19-37(31)48/h4-22H,1-2H3
InChIKeyLJVJIXRKKPMETA-UHFFFAOYSA-N
MW630.67 g/mol
LogP11.61
Rot. Bonds3

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

4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(2-methylcarbazol-9-yl)benzonitrile (PubChem CID 153302919) has the molecular formula C41H25F3N4 and a molecular weight of 630.67 g/mol. Its IUPAC name is 4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(2-methylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(2-methylcarbazol-9-yl)benzonitrile
PubChem CID153302919
Molecular FormulaC41H25F3N4
Molecular Weight630.67 g/mol
Exact Mass630.20
IUPAC Name4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(2-methylcarbazol-9-yl)benzonitrile
SMILES[C-]#[N+]c1cc(C(F)(F)F)ccc1-c1c(-n2c3ccccc3c3ccc(C)cc32)cc(C#N)cc1-n1c2ccccc2c2ccc(C)cc21
InChIInChI=1S/C41H25F3N4/c1-24-12-15-30-28-8-4-6-10-34(28)47(36(30)18-24)38-20-26(23-45)21-39(40(38)32-17-14-27(41(42,43)44)22-33(32)46-3)48-35-11-7-5-9-29(35)31-16-13-25(2)19-37(31)48/h4-22H,1-2H3
InChIKeyLJVJIXRKKPMETA-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-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-methylcarbazol-9-yl)benzonitrile
CID 153303052
3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153302743
3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153302790
3,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153302792
4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile
CID 139402034
2-[2-isocyano-4,5-bis[2-(4-methylphenyl)carbazol-9-yl]phenyl]-5-(trifluoromethyl)benzonitrile
CID 153302736
3-[3-(4-cyanophenyl)carbazol-9-yl]-5-[3-(4-isocyanophenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]benzonitrile
CID 159127547
4-[2-[2-isocyano-6-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-3-methylbenzonitrile
CID 157400805
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 147689508
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 138567288
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 162609084
4-[2-isocyano-4,5-bis(3-methylcarbazol-9-yl)phenyl]-3-(trifluoromethyl)benzonitrile
CID 153302842

Frequently Asked Questions

What is the IUPAC name of 4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(2-methylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(2-methylcarbazol-9-yl)benzonitrile (CID 153302919) is 4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(2-methylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(2-methylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(2-methylcarbazol-9-yl)benzonitrile is [C-]#[N+]c1cc(C(F)(F)F)ccc1-c1c(-n2c3ccccc3c3ccc(C)cc32)cc(C#N)cc1-n1c2ccccc2c2ccc(C)cc21.
What is the InChIKey of 4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(2-methylcarbazol-9-yl)benzonitrile?
The InChIKey is LJVJIXRKKPMETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25F3N4/c1-24-12-15-30-28-8-4-6-10-34(28)47(36(30)18-24)38-20-26(23-45)21-39(40(38)32-17-14-27(41(42,43)44)22-33(32)46-3)48-35-11-7-5-9-29(35)31-16-13-25(2)19-37(31)48/h4-22H,1-2H3.
What are the key properties of 4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(2-methylcarbazol-9-yl)benzonitrile?
4-[2-isocyano-4-(trifluoromethyl)phenyl]-3,5-bis(2-methylcarbazol-9-yl)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-(trifluoromethyl)phenyl]-3,5-bis(2-methylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 153302919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).