[5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene

C31H34O4P2 — CID 90416942

IUPAC[5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene
SMILESCCC(CC(CC)OP(=O)(c1ccccc1)c1ccccc1)OP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34O4P2/c1-3-26(34-36(32,28-17-9-5-10-18-28)29-19-11-6-12-20-29)25-27(4-2)35-37(33,30-21-13-7-14-22-30)31-23-15-8-16-24-31/h5-24,26-27H,3-4,25H2,1-2H3
InChIKeyXNRZZHNMWUKISC-UHFFFAOYSA-N
MW532.56 g/mol
LogP6.83
Rot. Bonds12

About [5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene

[5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene (PubChem CID 90416942) has the molecular formula C31H34O4P2 and a molecular weight of 532.56 g/mol. Its IUPAC name is [5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene.

Molecular Properties

Compound Name[5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene
PubChem CID90416942
Molecular FormulaC31H34O4P2
Molecular Weight532.56 g/mol
Exact Mass532.19
IUPAC Name[5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene
SMILESCCC(CC(CC)OP(=O)(c1ccccc1)c1ccccc1)OP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34O4P2/c1-3-26(34-36(32,28-17-9-5-10-18-28)29-19-11-6-12-20-29)25-27(4-2)35-37(33,30-21-13-7-14-22-30)31-23-15-8-16-24-31/h5-24,26-27H,3-4,25H2,1-2H3
InChIKeyXNRZZHNMWUKISC-UHFFFAOYSA-N
XLogP6.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene?
The IUPAC name of [5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene (CID 90416942) is [5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene.
What is the SMILES notation for [5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene?
The canonical SMILES for [5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene is CCC(CC(CC)OP(=O)(c1ccccc1)c1ccccc1)OP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene?
The InChIKey is XNRZZHNMWUKISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O4P2/c1-3-26(34-36(32,28-17-9-5-10-18-28)29-19-11-6-12-20-29)25-27(4-2)35-37(33,30-21-13-7-14-22-30)31-23-15-8-16-24-31/h5-24,26-27H,3-4,25H2,1-2H3.
What are the key properties of [5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene?
[5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene has a molecular weight of 532.56 g/mol, XLogP of 6.83, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene is sourced from PubChem (CID 90416942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).