1,3-bis(dicyclohexylphosphoryloxy)benzene

C30H48O4P2 — CID 54046886

IUPAC1,3-bis(dicyclohexylphosphoryloxy)benzene
SMILESO=P(Oc1cccc(OP(=O)(C2CCCCC2)C2CCCCC2)c1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C30H48O4P2/c31-35(27-16-5-1-6-17-27,28-18-7-2-8-19-28)33-25-14-13-15-26(24-25)34-36(32,29-20-9-3-10-21-29)30-22-11-4-12-23-30/h13-15,24,27-30H,1-12,16-23H2
InChIKeyLQESGIGXZWIQPF-UHFFFAOYSA-N
MW534.66 g/mol
LogP10.33
Rot. Bonds8

About 1,3-bis(dicyclohexylphosphoryloxy)benzene

1,3-bis(dicyclohexylphosphoryloxy)benzene (PubChem CID 54046886) has the molecular formula C30H48O4P2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 1,3-bis(dicyclohexylphosphoryloxy)benzene.

Molecular Properties

Compound Name1,3-bis(dicyclohexylphosphoryloxy)benzene
PubChem CID54046886
Molecular FormulaC30H48O4P2
Molecular Weight534.66 g/mol
Exact Mass534.30
IUPAC Name1,3-bis(dicyclohexylphosphoryloxy)benzene
SMILESO=P(Oc1cccc(OP(=O)(C2CCCCC2)C2CCCCC2)c1)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C30H48O4P2/c31-35(27-16-5-1-6-17-27,28-18-7-2-8-19-28)33-25-14-13-15-26(24-25)34-36(32,29-20-9-3-10-21-29)30-22-11-4-12-23-30/h13-15,24,27-30H,1-12,16-23H2
InChIKeyLQESGIGXZWIQPF-UHFFFAOYSA-N
XLogP10.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phosphoric acid, P,P'-1,3-phenylene P,P,P',P'-tetraphenyl ester
CID 93311
[3-[Hydroxy(phenoxy)phosphoryl]oxyphenyl] phenyl hydrogen phosphate
CID 90308699
[3-[Hydroxy(phenoxy)phosphoryl]oxyphenyl] diphenyl phosphate
CID 87504194
3-((Diphenoxyphosphoryl)oxy)phenyl methyl hydrogen phosphate
CID 175684888
P,P'-1,3-Phenylene bis(P,P-diphenylphosphinite)
CID 11169966
Phosphonic acid, [(triphenylphosphoranylidene)methyl]-, diphenyl ester
CID 631810
p-Bis(diphenylphosphoryloxy)benzene
CID 18619902
Tetraphenyl ethylenediphosphonate
CID 14550387
2-(Diphenylphosphoryl)phenyl diphenylphosphinate
CID 71676186
O,O'-2-iodo-1,3-phenylene bis(diphenylphosphinothioate)
CID 139081870
Phosphonic acid, [1-(triphenylphosphoranylidene)ethyl]-, diphenyl ester
CID 621814
(2-Diphenylphosphoryloxyphenyl)-diphenyl-sulfanylidene-lambda5-phosphane
CID 634064

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(dicyclohexylphosphoryloxy)benzene?
The IUPAC name of 1,3-bis(dicyclohexylphosphoryloxy)benzene (CID 54046886) is 1,3-bis(dicyclohexylphosphoryloxy)benzene.
What is the SMILES notation for 1,3-bis(dicyclohexylphosphoryloxy)benzene?
The canonical SMILES for 1,3-bis(dicyclohexylphosphoryloxy)benzene is O=P(Oc1cccc(OP(=O)(C2CCCCC2)C2CCCCC2)c1)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1,3-bis(dicyclohexylphosphoryloxy)benzene?
The InChIKey is LQESGIGXZWIQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O4P2/c31-35(27-16-5-1-6-17-27,28-18-7-2-8-19-28)33-25-14-13-15-26(24-25)34-36(32,29-20-9-3-10-21-29)30-22-11-4-12-23-30/h13-15,24,27-30H,1-12,16-23H2.
What are the key properties of 1,3-bis(dicyclohexylphosphoryloxy)benzene?
1,3-bis(dicyclohexylphosphoryloxy)benzene has a molecular weight of 534.66 g/mol, XLogP of 10.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(dicyclohexylphosphoryloxy)benzene is sourced from PubChem (CID 54046886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).