N,N-diethyl-2,2-diphenyl-6-(trichloromethyl)-1,3,5-triaza-2lambda5-phosphacyclohexa-2,4,6-trien-4-amine

C19H20Cl3N4P — CID 3401726

IUPACN,N-diethyl-2,2-diphenyl-6-(trichloromethyl)-1,3,5-triaza-2lambda5-phosphacyclohexa-2,4,6-trien-4-amine
SMILESCCN(CC)C1=NC(C(Cl)(Cl)Cl)=NP(c2ccccc2)(c2ccccc2)=N1
InChIInChI=1S/C19H20Cl3N4P/c1-3-26(4-2)18-23-17(19(20,21)22)24-27(25-18,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
InChIKeyYTZVUPCQLVVVCK-UHFFFAOYSA-N
MW441.73 g/mol
LogP5.23
Rot. Bonds4

About N,N-diethyl-2,2-diphenyl-6-(trichloromethyl)-1,3,5-triaza-2lambda5-phosphacyclohexa-2,4,6-trien-4-amine

N,N-diethyl-2,2-diphenyl-6-(trichloromethyl)-1,3,5-triaza-2lambda5-phosphacyclohexa-2,4,6-trien-4-amine (PubChem CID 3401726) has the molecular formula C19H20Cl3N4P and a molecular weight of 441.73 g/mol. Its IUPAC name is N,N-diethyl-2,2-diphenyl-6-(trichloromethyl)-1,3,5-triaza-2lambda5-phosphacyclohexa-2,4,6-trien-4-amine.

Molecular Properties

Compound NameN,N-diethyl-2,2-diphenyl-6-(trichloromethyl)-1,3,5-triaza-2lambda5-phosphacyclohexa-2,4,6-trien-4-amine
PubChem CID3401726
Molecular FormulaC19H20Cl3N4P
Molecular Weight441.73 g/mol
Exact Mass440.05
IUPAC NameN,N-diethyl-2,2-diphenyl-6-(trichloromethyl)-1,3,5-triaza-2lambda5-phosphacyclohexa-2,4,6-trien-4-amine
SMILESCCN(CC)C1=NC(C(Cl)(Cl)Cl)=NP(c2ccccc2)(c2ccccc2)=N1
InChIInChI=1S/C19H20Cl3N4P/c1-3-26(4-2)18-23-17(19(20,21)22)24-27(25-18,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
InChIKeyYTZVUPCQLVVVCK-UHFFFAOYSA-N
XLogP5.23
TPSA40.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.73
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2,2-diphenyl-6-(trichloromethyl)-1,3,5-triaza-2lambda5-phosphacyclohexa-2,4,6-trien-4-amine?
The IUPAC name of N,N-diethyl-2,2-diphenyl-6-(trichloromethyl)-1,3,5-triaza-2lambda5-phosphacyclohexa-2,4,6-trien-4-amine (CID 3401726) is N,N-diethyl-2,2-diphenyl-6-(trichloromethyl)-1,3,5-triaza-2lambda5-phosphacyclohexa-2,4,6-trien-4-amine.
What is the SMILES notation for N,N-diethyl-2,2-diphenyl-6-(trichloromethyl)-1,3,5-triaza-2lambda5-phosphacyclohexa-2,4,6-trien-4-amine?
The canonical SMILES for N,N-diethyl-2,2-diphenyl-6-(trichloromethyl)-1,3,5-triaza-2lambda5-phosphacyclohexa-2,4,6-trien-4-amine is CCN(CC)C1=NC(C(Cl)(Cl)Cl)=NP(c2ccccc2)(c2ccccc2)=N1.
What is the InChIKey of N,N-diethyl-2,2-diphenyl-6-(trichloromethyl)-1,3,5-triaza-2lambda5-phosphacyclohexa-2,4,6-trien-4-amine?
The InChIKey is YTZVUPCQLVVVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl3N4P/c1-3-26(4-2)18-23-17(19(20,21)22)24-27(25-18,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3.
What are the key properties of N,N-diethyl-2,2-diphenyl-6-(trichloromethyl)-1,3,5-triaza-2lambda5-phosphacyclohexa-2,4,6-trien-4-amine?
N,N-diethyl-2,2-diphenyl-6-(trichloromethyl)-1,3,5-triaza-2lambda5-phosphacyclohexa-2,4,6-trien-4-amine has a molecular weight of 441.73 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2,2-diphenyl-6-(trichloromethyl)-1,3,5-triaza-2lambda5-phosphacyclohexa-2,4,6-trien-4-amine is sourced from PubChem (CID 3401726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).