6-isocyano-1,1-diphenyl-4-(trifluoromethyl)-1λ5-phosphacyclohexa-2,4,6-triene-2-carbonitrile

C20H12F3N2P — CID 164787094

IUPAC6-isocyano-1,1-diphenyl-4-(trifluoromethyl)-1λ5-phosphacyclohexa-2,4,6-triene-2-carbonitrile
SMILES[C-]#[N+]C1=P(c2ccccc2)(c2ccccc2)C(C#N)=CC(C(F)(F)F)=C1
InChIInChI=1S/C20H12F3N2P/c1-25-19-13-15(20(21,22)23)12-18(14-24)26(19,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13H
InChIKeyDPJHZQWRMXEJDN-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.61
Rot. Bonds2

About 6-isocyano-1,1-diphenyl-4-(trifluoromethyl)-1λ5-phosphacyclohexa-2,4,6-triene-2-carbonitrile

6-isocyano-1,1-diphenyl-4-(trifluoromethyl)-1λ5-phosphacyclohexa-2,4,6-triene-2-carbonitrile (PubChem CID 164787094) has the molecular formula C20H12F3N2P and a molecular weight of 368.30 g/mol. Its IUPAC name is 6-isocyano-1,1-diphenyl-4-(trifluoromethyl)-1λ5-phosphacyclohexa-2,4,6-triene-2-carbonitrile.

Molecular Properties

Compound Name6-isocyano-1,1-diphenyl-4-(trifluoromethyl)-1λ5-phosphacyclohexa-2,4,6-triene-2-carbonitrile
PubChem CID164787094
Molecular FormulaC20H12F3N2P
Molecular Weight368.30 g/mol
Exact Mass368.07
IUPAC Name6-isocyano-1,1-diphenyl-4-(trifluoromethyl)-1λ5-phosphacyclohexa-2,4,6-triene-2-carbonitrile
SMILES[C-]#[N+]C1=P(c2ccccc2)(c2ccccc2)C(C#N)=CC(C(F)(F)F)=C1
InChIInChI=1S/C20H12F3N2P/c1-25-19-13-15(20(21,22)23)12-18(14-24)26(19,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13H
InChIKeyDPJHZQWRMXEJDN-UHFFFAOYSA-N
XLogP4.61
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-isocyano-1,1-diphenyl-4-(trifluoromethyl)-1λ5-phosphacyclohexa-2,4,6-triene-2-carbonitrile?
The IUPAC name of 6-isocyano-1,1-diphenyl-4-(trifluoromethyl)-1λ5-phosphacyclohexa-2,4,6-triene-2-carbonitrile (CID 164787094) is 6-isocyano-1,1-diphenyl-4-(trifluoromethyl)-1λ5-phosphacyclohexa-2,4,6-triene-2-carbonitrile.
What is the SMILES notation for 6-isocyano-1,1-diphenyl-4-(trifluoromethyl)-1λ5-phosphacyclohexa-2,4,6-triene-2-carbonitrile?
The canonical SMILES for 6-isocyano-1,1-diphenyl-4-(trifluoromethyl)-1λ5-phosphacyclohexa-2,4,6-triene-2-carbonitrile is [C-]#[N+]C1=P(c2ccccc2)(c2ccccc2)C(C#N)=CC(C(F)(F)F)=C1.
What is the InChIKey of 6-isocyano-1,1-diphenyl-4-(trifluoromethyl)-1λ5-phosphacyclohexa-2,4,6-triene-2-carbonitrile?
The InChIKey is DPJHZQWRMXEJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N2P/c1-25-19-13-15(20(21,22)23)12-18(14-24)26(19,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13H.
What are the key properties of 6-isocyano-1,1-diphenyl-4-(trifluoromethyl)-1λ5-phosphacyclohexa-2,4,6-triene-2-carbonitrile?
6-isocyano-1,1-diphenyl-4-(trifluoromethyl)-1λ5-phosphacyclohexa-2,4,6-triene-2-carbonitrile has a molecular weight of 368.30 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-1,1-diphenyl-4-(trifluoromethyl)-1λ5-phosphacyclohexa-2,4,6-triene-2-carbonitrile is sourced from PubChem (CID 164787094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).