2-(2,4-difluoro-5-isocyano-3-phenylphenyl)-4,6-diphenyl-1,3,5-triazine

C28H16F2N4 — CID 176615419

IUPAC2-(2,4-difluoro-5-isocyano-3-phenylphenyl)-4,6-diphenyl-1,3,5-triazine
SMILES[C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(F)c(-c2ccccc2)c1F
InChIInChI=1S/C28H16F2N4/c1-31-22-17-21(24(29)23(25(22)30)18-11-5-2-6-12-18)28-33-26(19-13-7-3-8-14-19)32-27(34-28)20-15-9-4-10-16-20/h2-17H
InChIKeyUSHPSHDKDFYABV-UHFFFAOYSA-N
MW446.46 g/mol
LogP7.37
Rot. Bonds4

About 2-(2,4-difluoro-5-isocyano-3-phenylphenyl)-4,6-diphenyl-1,3,5-triazine

2-(2,4-difluoro-5-isocyano-3-phenylphenyl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 176615419) has the molecular formula C28H16F2N4 and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-(2,4-difluoro-5-isocyano-3-phenylphenyl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(2,4-difluoro-5-isocyano-3-phenylphenyl)-4,6-diphenyl-1,3,5-triazine
PubChem CID176615419
Molecular FormulaC28H16F2N4
Molecular Weight446.46 g/mol
Exact Mass446.13
IUPAC Name2-(2,4-difluoro-5-isocyano-3-phenylphenyl)-4,6-diphenyl-1,3,5-triazine
SMILES[C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(F)c(-c2ccccc2)c1F
InChIInChI=1S/C28H16F2N4/c1-31-22-17-21(24(29)23(25(22)30)18-11-5-2-6-12-18)28-33-26(19-13-7-3-8-14-19)32-27(34-28)20-15-9-4-10-16-20/h2-17H
InChIKeyUSHPSHDKDFYABV-UHFFFAOYSA-N
XLogP7.37
TPSA43.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 57.37
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

2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(2-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 158728702
2-(2-isocyanophenyl)-4-(2-methylphenyl)-6-phenyl-1,3,5-triazine
CID 161439670
2-(2-isocyanophenyl)-4-phenyl-6-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 162069098
2-(2,3-diphenylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171052479
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]-4-[4-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 161050070
2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile
CID 140701465
2-(2-fluoro-5-phenylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 146415001
2,4-bis(2,4-difluorophenyl)-6-phenyl-1,3,5-triazine
CID 138569840
2-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 176848011
2,4-bis(14-boratetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanobenzonitrile
CID 153499990
5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile
CID 140701586
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diisocyanophenyl]carbazole
CID 140903292

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoro-5-isocyano-3-phenylphenyl)-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(2,4-difluoro-5-isocyano-3-phenylphenyl)-4,6-diphenyl-1,3,5-triazine (CID 176615419) is 2-(2,4-difluoro-5-isocyano-3-phenylphenyl)-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(2,4-difluoro-5-isocyano-3-phenylphenyl)-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(2,4-difluoro-5-isocyano-3-phenylphenyl)-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(F)c(-c2ccccc2)c1F.
What is the InChIKey of 2-(2,4-difluoro-5-isocyano-3-phenylphenyl)-4,6-diphenyl-1,3,5-triazine?
The InChIKey is USHPSHDKDFYABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F2N4/c1-31-22-17-21(24(29)23(25(22)30)18-11-5-2-6-12-18)28-33-26(19-13-7-3-8-14-19)32-27(34-28)20-15-9-4-10-16-20/h2-17H.
What are the key properties of 2-(2,4-difluoro-5-isocyano-3-phenylphenyl)-4,6-diphenyl-1,3,5-triazine?
2-(2,4-difluoro-5-isocyano-3-phenylphenyl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 446.46 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoro-5-isocyano-3-phenylphenyl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 176615419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).