[(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene

C31H34O4P2 — CID 90416172

IUPAC[(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene
SMILESCC(OP(=O)(c1ccccc1)c1ccccc1)C(C)(C)C(C)OP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34O4P2/c1-25(34-36(32,27-17-9-5-10-18-27)28-19-11-6-12-20-28)31(3,4)26(2)35-37(33,29-21-13-7-14-22-29)30-23-15-8-16-24-30/h5-26H,1-4H3
InChIKeyPCTUROFRZIFZFI-UHFFFAOYSA-N
MW532.56 g/mol
LogP6.68
Rot. Bonds10

About [(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene

[(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene (PubChem CID 90416172) has the molecular formula C31H34O4P2 and a molecular weight of 532.56 g/mol. Its IUPAC name is [(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene.

Molecular Properties

Compound Name[(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene
PubChem CID90416172
Molecular FormulaC31H34O4P2
Molecular Weight532.56 g/mol
Exact Mass532.19
IUPAC Name[(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene
SMILESCC(OP(=O)(c1ccccc1)c1ccccc1)C(C)(C)C(C)OP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H34O4P2/c1-25(34-36(32,27-17-9-5-10-18-27)28-19-11-6-12-20-28)31(3,4)26(2)35-37(33,29-21-13-7-14-22-29)30-23-15-8-16-24-30/h5-26H,1-4H3
InChIKeyPCTUROFRZIFZFI-UHFFFAOYSA-N
XLogP6.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,3-dimethylbutan-2-yloxy(phenyl)phosphoryl]benzene
CID 12869475
[tert-butyl(propan-2-yloxy)phosphoryl]benzene
CID 57270314
[5-diphenylphosphoryloxyheptan-3-yloxy(phenyl)phosphoryl]benzene
CID 90416942
1-bromo-2-(1-diphenylphosphoryloxyethyl)benzene
CID 15877454
methyl 3-diphenylphosphoryloxy-4-methylpentanoate
CID 135065538
1-[(1R)-1-diphenylphosphoryloxyethyl]-4-methoxybenzene
CID 102079246
[propan-2-yl(propan-2-yloxy)phosphoryl]benzene
CID 21317872
butan-2-yloxy-[1-hydroxy-1-[hydroxy(phenyl)phosphoryl]ethyl]phosphinic acid
CID 87905295
1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene
CID 2054839
(2,2-dichloro-1-diphenylphosphoryloxy-3,3,3-trifluoropropyl)benzene
CID 4227058
1-diphenylphosphoryloxy-2-propan-2-ylbenzene
CID 118862439
(2S)-1-[tert-butyl(phenyl)phosphoryl]propan-2-ol
CID 102355280

Frequently Asked Questions

What is the IUPAC name of [(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene?
The IUPAC name of [(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene (CID 90416172) is [(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene.
What is the SMILES notation for [(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene?
The canonical SMILES for [(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene is CC(OP(=O)(c1ccccc1)c1ccccc1)C(C)(C)C(C)OP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene?
The InChIKey is PCTUROFRZIFZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O4P2/c1-25(34-36(32,27-17-9-5-10-18-27)28-19-11-6-12-20-28)31(3,4)26(2)35-37(33,29-21-13-7-14-22-29)30-23-15-8-16-24-30/h5-26H,1-4H3.
What are the key properties of [(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene?
[(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene has a molecular weight of 532.56 g/mol, XLogP of 6.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-diphenylphosphoryloxy-3,3-dimethylpentan-2-yl)oxy-phenylphosphoryl]benzene is sourced from PubChem (CID 90416172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).