1,4-bis(diphenylphosphoryloxy)benzene

C30H24O4P2 — CID 18619902

IUPAC1,4-bis(diphenylphosphoryloxy)benzene
SMILESO=P(Oc1ccc(OP(=O)(c2ccccc2)c2ccccc2)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H24O4P2/c31-35(27-13-5-1-6-14-27,28-15-7-2-8-16-28)33-25-21-23-26(24-22-25)34-36(32,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-24H
InChIKeyDBTQZGNPUGEFJY-UHFFFAOYSA-N
MW510.47 g/mol
LogP6.30
Rot. Bonds8

About 1,4-bis(diphenylphosphoryloxy)benzene

1,4-bis(diphenylphosphoryloxy)benzene (PubChem CID 18619902) has the molecular formula C30H24O4P2 and a molecular weight of 510.47 g/mol. Its IUPAC name is 1,4-bis(diphenylphosphoryloxy)benzene.

Molecular Properties

Compound Name1,4-bis(diphenylphosphoryloxy)benzene
PubChem CID18619902
Molecular FormulaC30H24O4P2
Molecular Weight510.47 g/mol
Exact Mass510.11
IUPAC Name1,4-bis(diphenylphosphoryloxy)benzene
SMILESO=P(Oc1ccc(OP(=O)(c2ccccc2)c2ccccc2)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H24O4P2/c31-35(27-13-5-1-6-14-27,28-15-7-2-8-16-28)33-25-21-23-26(24-22-25)34-36(32,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-24H
InChIKeyDBTQZGNPUGEFJY-UHFFFAOYSA-N
XLogP6.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 56.30
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 1,4-bis(diphenylphosphoryloxy)benzene?
The IUPAC name of 1,4-bis(diphenylphosphoryloxy)benzene (CID 18619902) is 1,4-bis(diphenylphosphoryloxy)benzene.
What is the SMILES notation for 1,4-bis(diphenylphosphoryloxy)benzene?
The canonical SMILES for 1,4-bis(diphenylphosphoryloxy)benzene is O=P(Oc1ccc(OP(=O)(c2ccccc2)c2ccccc2)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,4-bis(diphenylphosphoryloxy)benzene?
The InChIKey is DBTQZGNPUGEFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O4P2/c31-35(27-13-5-1-6-14-27,28-15-7-2-8-16-28)33-25-21-23-26(24-22-25)34-36(32,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-24H.
What are the key properties of 1,4-bis(diphenylphosphoryloxy)benzene?
1,4-bis(diphenylphosphoryloxy)benzene has a molecular weight of 510.47 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(diphenylphosphoryloxy)benzene is sourced from PubChem (CID 18619902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).