deuterio(fluoro)methane;4-formyl-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;phosphoryl trichloride

C40H29Cl3FN4O2P3 — CID 165094968

IUPACdeuterio(fluoro)methane;4-formyl-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;phosphoryl trichloride
SMILESO=P(Cl)(Cl)Cl.[2H]CF.[C-]#[N+]C1=CC(C=O)=CC(C#N)=P1(c1ccccc1)c1ccccc1.[C-]#[N+]C1=CC=CC(C#N)=P1(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H13N2OP.C19H13N2P.CH3F.Cl3OP/c1-22-20-13-16(15-23)12-19(14-21)24(20,17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-21-19-14-8-13-18(15-20)22(19,16-9-4-2-5-10-16)17-11-6-3-7-12-17;1-2;1-5(2,3)4/h2-13,15H;2-14H;1H3;/i;;1D;
InChIKeyXILSCPJCFZBQKV-XZVVQQHRSA-N
MW816.98 g/mol
LogP10.33
Rot. Bonds5

About deuterio(fluoro)methane;4-formyl-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;phosphoryl trichloride

deuterio(fluoro)methane;4-formyl-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;phosphoryl trichloride (PubChem CID 165094968) has the molecular formula C40H29Cl3FN4O2P3 and a molecular weight of 816.98 g/mol. Its IUPAC name is deuterio(fluoro)methane;4-formyl-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;phosphoryl trichloride.

Molecular Properties

Compound Namedeuterio(fluoro)methane;4-formyl-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;phosphoryl trichloride
PubChem CID165094968
Molecular FormulaC40H29Cl3FN4O2P3
Molecular Weight816.98 g/mol
Exact Mass815.06
IUPAC Namedeuterio(fluoro)methane;4-formyl-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;phosphoryl trichloride
SMILESO=P(Cl)(Cl)Cl.[2H]CF.[C-]#[N+]C1=CC(C=O)=CC(C#N)=P1(c1ccccc1)c1ccccc1.[C-]#[N+]C1=CC=CC(C#N)=P1(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H13N2OP.C19H13N2P.CH3F.Cl3OP/c1-22-20-13-16(15-23)12-19(14-21)24(20,17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-21-19-14-8-13-18(15-20)22(19,16-9-4-2-5-10-16)17-11-6-3-7-12-17;1-2;1-5(2,3)4/h2-13,15H;2-14H;1H3;/i;;1D;
InChIKeyXILSCPJCFZBQKV-XZVVQQHRSA-N
XLogP10.33
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.98
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze deuterio(fluoro)methane;4-formyl-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;phosphoryl trichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;4-formyl-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;phosphoryl trichloride?
The IUPAC name of deuterio(fluoro)methane;4-formyl-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;phosphoryl trichloride (CID 165094968) is deuterio(fluoro)methane;4-formyl-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;phosphoryl trichloride.
What is the SMILES notation for deuterio(fluoro)methane;4-formyl-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;phosphoryl trichloride?
The canonical SMILES for deuterio(fluoro)methane;4-formyl-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;phosphoryl trichloride is O=P(Cl)(Cl)Cl.[2H]CF.[C-]#[N+]C1=CC(C=O)=CC(C#N)=P1(c1ccccc1)c1ccccc1.[C-]#[N+]C1=CC=CC(C#N)=P1(c1ccccc1)c1ccccc1.
What is the InChIKey of deuterio(fluoro)methane;4-formyl-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;phosphoryl trichloride?
The InChIKey is XILSCPJCFZBQKV-XZVVQQHRSA-N. The full InChI is InChI=1S/C20H13N2OP.C19H13N2P.CH3F.Cl3OP/c1-22-20-13-16(15-23)12-19(14-21)24(20,17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-21-19-14-8-13-18(15-20)22(19,16-9-4-2-5-10-16)17-11-6-3-7-12-17;1-2;1-5(2,3)4/h2-13,15H;2-14H;1H3;/i;;1D;.
What are the key properties of deuterio(fluoro)methane;4-formyl-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;phosphoryl trichloride?
deuterio(fluoro)methane;4-formyl-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;phosphoryl trichloride has a molecular weight of 816.98 g/mol, XLogP of 10.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(fluoro)methane;4-formyl-6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;6-isocyano-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile;phosphoryl trichloride is sourced from PubChem (CID 165094968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).