1,6-bis(diphenylphosphoryl)hexane-1,6-dione

C30H28O4P2 — CID 58792595

IUPAC1,6-bis(diphenylphosphoryl)hexane-1,6-dione
SMILESO=C(CCCCC(=O)P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28O4P2/c31-29(35(33,25-15-5-1-6-16-25)26-17-7-2-8-18-26)23-13-14-24-30(32)36(34,27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-12,15-22H,13-14,23-24H2
InChIKeyPNKIGASSTRHHNE-UHFFFAOYSA-N
MW514.50 g/mol
LogP5.63
Rot. Bonds11

About 1,6-bis(diphenylphosphoryl)hexane-1,6-dione

1,6-bis(diphenylphosphoryl)hexane-1,6-dione (PubChem CID 58792595) has the molecular formula C30H28O4P2 and a molecular weight of 514.50 g/mol. Its IUPAC name is 1,6-bis(diphenylphosphoryl)hexane-1,6-dione.

Molecular Properties

Compound Name1,6-bis(diphenylphosphoryl)hexane-1,6-dione
PubChem CID58792595
Molecular FormulaC30H28O4P2
Molecular Weight514.50 g/mol
Exact Mass514.15
IUPAC Name1,6-bis(diphenylphosphoryl)hexane-1,6-dione
SMILESO=C(CCCCC(=O)P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28O4P2/c31-29(35(33,25-15-5-1-6-16-25)26-17-7-2-8-18-26)23-13-14-24-30(32)36(34,27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-12,15-22H,13-14,23-24H2
InChIKeyPNKIGASSTRHHNE-UHFFFAOYSA-N
XLogP5.63
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

bis(diphenylphosphoryl)methylidene-triphenyl-λ5-phosphane
CID 4028958
N,N-dibutyl-1-diphenylphosphorylformamide
CID 15461320
1-diphenylphosphoryl-2,2,2-triphenylethanone
CID 141056133
1,3-bis(diphenylphosphorylmethyl)urea
CID 164746016
1-dimethoxyphosphoryl-5-phenylpentan-1-one
CID 118861235
3-[hydroxy(phenyl)phosphoryl]propanoic acid;praseodymium
CID 175321703
6-hydroxy-1-(triphenyl-λ5-phosphanylidene)hexan-2-one
CID 11349379
1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one
CID 163214038
2-diazo-2-diphenylphosphorylacetamide
CID 137302677
ethane;3-[hydroxy(phenyl)phosphoryl]propanoic acid
CID 90760124
3-[oxido(phenyl)phosphoryl]propanoate
CID 86314491
potassium 5-(triphenyl-λ5-phosphanylidene)pentanoate
CID 23669925

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(diphenylphosphoryl)hexane-1,6-dione?
The IUPAC name of 1,6-bis(diphenylphosphoryl)hexane-1,6-dione (CID 58792595) is 1,6-bis(diphenylphosphoryl)hexane-1,6-dione.
What is the SMILES notation for 1,6-bis(diphenylphosphoryl)hexane-1,6-dione?
The canonical SMILES for 1,6-bis(diphenylphosphoryl)hexane-1,6-dione is O=C(CCCCC(=O)P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,6-bis(diphenylphosphoryl)hexane-1,6-dione?
The InChIKey is PNKIGASSTRHHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O4P2/c31-29(35(33,25-15-5-1-6-16-25)26-17-7-2-8-18-26)23-13-14-24-30(32)36(34,27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-12,15-22H,13-14,23-24H2.
What are the key properties of 1,6-bis(diphenylphosphoryl)hexane-1,6-dione?
1,6-bis(diphenylphosphoryl)hexane-1,6-dione has a molecular weight of 514.50 g/mol, XLogP of 5.63, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(diphenylphosphoryl)hexane-1,6-dione is sourced from PubChem (CID 58792595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).