2,2-diphenyl-8-(trichloromethyl)-1,7-diaza-2λ5-phosphacycloocta-1,7-diene

C18H18Cl3N2P — CID 10739727

IUPAC2,2-diphenyl-8-(trichloromethyl)-1,7-diaza-2λ5-phosphacycloocta-1,7-diene
SMILESClC(Cl)(Cl)/C1=N/CCCCP(c2ccccc2)(c2ccccc2)=N1
InChIInChI=1S/C18H18Cl3N2P/c19-18(20,21)17-22-13-7-8-14-24(23-17,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2/b22-17-
InChIKeyPVWOAEJTNRYTDZ-XLNRJJMWSA-N
MW399.69 g/mol
LogP5.40
Rot. Bonds2

About 2,2-diphenyl-8-(trichloromethyl)-1,7-diaza-2λ5-phosphacycloocta-1,7-diene

2,2-diphenyl-8-(trichloromethyl)-1,7-diaza-2λ5-phosphacycloocta-1,7-diene (PubChem CID 10739727) has the molecular formula C18H18Cl3N2P and a molecular weight of 399.69 g/mol. Its IUPAC name is 2,2-diphenyl-8-(trichloromethyl)-1,7-diaza-2λ5-phosphacycloocta-1,7-diene.

Molecular Properties

Compound Name2,2-diphenyl-8-(trichloromethyl)-1,7-diaza-2λ5-phosphacycloocta-1,7-diene
PubChem CID10739727
Molecular FormulaC18H18Cl3N2P
Molecular Weight399.69 g/mol
Exact Mass398.03
IUPAC Name2,2-diphenyl-8-(trichloromethyl)-1,7-diaza-2λ5-phosphacycloocta-1,7-diene
SMILESClC(Cl)(Cl)/C1=N/CCCCP(c2ccccc2)(c2ccccc2)=N1
InChIInChI=1S/C18H18Cl3N2P/c19-18(20,21)17-22-13-7-8-14-24(23-17,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2/b22-17-
InChIKeyPVWOAEJTNRYTDZ-XLNRJJMWSA-N
XLogP5.40
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.69
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,7-triphenyl-1-aza-2λ5-phosphacyclohepta-1,6-diene
CID 100981586
N,N-diethyl-2,2-diphenyl-6-(trichloromethyl)-1,3,5-triaza-2lambda5-phosphacyclohexa-2,4,6-trien-4-amine
CID 3401726
1,1,3,3-tetraphenyl-1λ5,3λ5-diphosphacyclohepta-1,2-diene
CID 23416550
benzene;tetrachloromethane;toluene
CID 172748154
4'-phenyl-6'-(trichloromethyl)spiro[1,3,2λ5-benzodioxaphosphole-2,2'-1,3,5-triaza-2λ5-phosphacyclohexa-2,4,6-triene]
CID 5043530
1,1,3,3,7,7,9,9-octakis-phenyl-1λ5,3λ5,7λ5,9λ5-tetraphosphacyclododeca-1,2,7,8-tetraene
CID 177449424
6-benzhydryl-2,3,4,5-tetrahydropyridine
CID 54250072
2-phenyl-4,5,6,7-tetrahydro-1H-1,3-diazepine
CID 576157
ethyl 2-methyl-4,4-diphenyl-1-aza-4λ5-phosphacyclohepta-1,3-diene-3-carboxylate
CID 56600248
6-(benzenesulfonylmethyl)-2,3,4,5-tetrahydropyridine
CID 15518938
5-(trityloxymethyl)-3,4-dihydro-2H-pyrrole
CID 135006700
cyclopropyl-phenyl-(2,3,4,5-tetrahydropyridin-6-ylamino)methanol
CID 54048321

Frequently Asked Questions

What is the IUPAC name of 2,2-diphenyl-8-(trichloromethyl)-1,7-diaza-2λ5-phosphacycloocta-1,7-diene?
The IUPAC name of 2,2-diphenyl-8-(trichloromethyl)-1,7-diaza-2λ5-phosphacycloocta-1,7-diene (CID 10739727) is 2,2-diphenyl-8-(trichloromethyl)-1,7-diaza-2λ5-phosphacycloocta-1,7-diene.
What is the SMILES notation for 2,2-diphenyl-8-(trichloromethyl)-1,7-diaza-2λ5-phosphacycloocta-1,7-diene?
The canonical SMILES for 2,2-diphenyl-8-(trichloromethyl)-1,7-diaza-2λ5-phosphacycloocta-1,7-diene is ClC(Cl)(Cl)/C1=N/CCCCP(c2ccccc2)(c2ccccc2)=N1.
What is the InChIKey of 2,2-diphenyl-8-(trichloromethyl)-1,7-diaza-2λ5-phosphacycloocta-1,7-diene?
The InChIKey is PVWOAEJTNRYTDZ-XLNRJJMWSA-N. The full InChI is InChI=1S/C18H18Cl3N2P/c19-18(20,21)17-22-13-7-8-14-24(23-17,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2/b22-17-.
What are the key properties of 2,2-diphenyl-8-(trichloromethyl)-1,7-diaza-2λ5-phosphacycloocta-1,7-diene?
2,2-diphenyl-8-(trichloromethyl)-1,7-diaza-2λ5-phosphacycloocta-1,7-diene has a molecular weight of 399.69 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenyl-8-(trichloromethyl)-1,7-diaza-2λ5-phosphacycloocta-1,7-diene is sourced from PubChem (CID 10739727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).