6-chloro-2,2-dipentyl-4-phenyl-1,2-benzoxaphosphinin-2-ium

C24H31ClOP+ — CID 132943159

IUPAC6-chloro-2,2-dipentyl-4-phenyl-1,2-benzoxaphosphinin-2-ium
SMILESCCCCC[P+]1(CCCCC)C=C(c2ccccc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H31ClOP/c1-3-5-10-16-27(17-11-6-4-2)19-23(20-12-8-7-9-13-20)22-18-21(25)14-15-24(22)26-27/h7-9,12-15,18-19H,3-6,10-11,16-17H2,1-2H3/q+1
InChIKeyNCJMZVPXGDLIGU-UHFFFAOYSA-N
MW401.94 g/mol
LogP8.43
Rot. Bonds9

About 6-chloro-2,2-dipentyl-4-phenyl-1,2-benzoxaphosphinin-2-ium

6-chloro-2,2-dipentyl-4-phenyl-1,2-benzoxaphosphinin-2-ium (PubChem CID 132943159) has the molecular formula C24H31ClOP+ and a molecular weight of 401.94 g/mol. Its IUPAC name is 6-chloro-2,2-dipentyl-4-phenyl-1,2-benzoxaphosphinin-2-ium.

Molecular Properties

Compound Name6-chloro-2,2-dipentyl-4-phenyl-1,2-benzoxaphosphinin-2-ium
PubChem CID132943159
Molecular FormulaC24H31ClOP+
Molecular Weight401.94 g/mol
Exact Mass401.18
IUPAC Name6-chloro-2,2-dipentyl-4-phenyl-1,2-benzoxaphosphinin-2-ium
SMILESCCCCC[P+]1(CCCCC)C=C(c2ccccc2)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H31ClOP/c1-3-5-10-16-27(17-11-6-4-2)19-23(20-12-8-7-9-13-20)22-18-21(25)14-15-24(22)26-27/h7-9,12-15,18-19H,3-6,10-11,16-17H2,1-2H3/q+1
InChIKeyNCJMZVPXGDLIGU-UHFFFAOYSA-N
XLogP8.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.94
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-oxido-4-phenyl-1,2lambda5-benzoxaphosphinine 2-oxide
CID 2221079
4-chloro-1-ethyl-2-phenylbenzene
CID 90346891
4-(3-chlorophenyl)-2-pentyl-2H-furan-5-one
CID 506559
(2S)-6-chloro-2-morpholin-4-yl-4-phenyl-1,2λ5-benzoxaphosphinine 2-oxide
CID 11864695
1,1'-biphenyl;hexadecane
CID 173308514
5-chloro-2-propyl-1-benzofuran-3-one
CID 83049384
3-benzyl-6-chloro-2-phenyl-2H-1,3-benzoxazin-4-one
CID 177490374
1-chloro-4-phenylbenzene;ethanamine
CID 174641678
2-(5-chloro-2-phenylphenyl)-N-methylacetamide
CID 58434018
N-butyl-3-chloro-N-phenylaniline
CID 23348476
2-(4-chlorophenyl)-5-octyl-3-phenylselenophene
CID 153406933
2-(bromomethyl)-N-butyl-4-chloro-N-phenylaniline
CID 107084108

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,2-dipentyl-4-phenyl-1,2-benzoxaphosphinin-2-ium?
The IUPAC name of 6-chloro-2,2-dipentyl-4-phenyl-1,2-benzoxaphosphinin-2-ium (CID 132943159) is 6-chloro-2,2-dipentyl-4-phenyl-1,2-benzoxaphosphinin-2-ium.
What is the SMILES notation for 6-chloro-2,2-dipentyl-4-phenyl-1,2-benzoxaphosphinin-2-ium?
The canonical SMILES for 6-chloro-2,2-dipentyl-4-phenyl-1,2-benzoxaphosphinin-2-ium is CCCCC[P+]1(CCCCC)C=C(c2ccccc2)c2cc(Cl)ccc2O1.
What is the InChIKey of 6-chloro-2,2-dipentyl-4-phenyl-1,2-benzoxaphosphinin-2-ium?
The InChIKey is NCJMZVPXGDLIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClOP/c1-3-5-10-16-27(17-11-6-4-2)19-23(20-12-8-7-9-13-20)22-18-21(25)14-15-24(22)26-27/h7-9,12-15,18-19H,3-6,10-11,16-17H2,1-2H3/q+1.
What are the key properties of 6-chloro-2,2-dipentyl-4-phenyl-1,2-benzoxaphosphinin-2-ium?
6-chloro-2,2-dipentyl-4-phenyl-1,2-benzoxaphosphinin-2-ium has a molecular weight of 401.94 g/mol, XLogP of 8.43, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,2-dipentyl-4-phenyl-1,2-benzoxaphosphinin-2-ium is sourced from PubChem (CID 132943159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).