dibenzyl [3-bis(phenylmethoxy)phosphoryloxy-4-cyclohexylphenyl] phosphate

C40H42O8P2 — CID 86682691

IUPACdibenzyl [3-bis(phenylmethoxy)phosphoryloxy-4-cyclohexylphenyl] phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)Oc1ccc(C2CCCCC2)c(OP(=O)(OCc2ccccc2)OCc2ccccc2)c1
InChIInChI=1S/C40H42O8P2/c41-49(43-29-33-16-6-1-7-17-33,44-30-34-18-8-2-9-19-34)47-38-26-27-39(37-24-14-5-15-25-37)40(28-38)48-50(42,45-31-35-20-10-3-11-21-35)46-32-36-22-12-4-13-23-36/h1-4,6-13,16-23,26-28,37H,5,14-15,24-25,29-32H2
InChIKeyMWCJVMQMOLQDNS-UHFFFAOYSA-N
MW712.72 g/mol
LogP11.58
Rot. Bonds17

About dibenzyl [3-bis(phenylmethoxy)phosphoryloxy-4-cyclohexylphenyl] phosphate

dibenzyl [3-bis(phenylmethoxy)phosphoryloxy-4-cyclohexylphenyl] phosphate (PubChem CID 86682691) has the molecular formula C40H42O8P2 and a molecular weight of 712.72 g/mol. Its IUPAC name is dibenzyl [3-bis(phenylmethoxy)phosphoryloxy-4-cyclohexylphenyl] phosphate.

Molecular Properties

Compound Namedibenzyl [3-bis(phenylmethoxy)phosphoryloxy-4-cyclohexylphenyl] phosphate
PubChem CID86682691
Molecular FormulaC40H42O8P2
Molecular Weight712.72 g/mol
Exact Mass712.24
IUPAC Namedibenzyl [3-bis(phenylmethoxy)phosphoryloxy-4-cyclohexylphenyl] phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)Oc1ccc(C2CCCCC2)c(OP(=O)(OCc2ccccc2)OCc2ccccc2)c1
InChIInChI=1S/C40H42O8P2/c41-49(43-29-33-16-6-1-7-17-33,44-30-34-18-8-2-9-19-34)47-38-26-27-39(37-24-14-5-15-25-37)40(28-38)48-50(42,45-31-35-20-10-3-11-21-35)46-32-36-22-12-4-13-23-36/h1-4,6-13,16-23,26-28,37H,5,14-15,24-25,29-32H2
InChIKeyMWCJVMQMOLQDNS-UHFFFAOYSA-N
XLogP11.58
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.72
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-cyclohexyl-5-phosphonooxyphenyl) dihydrogen phosphate
CID 54597260
dibenzyl [3-(1-phenylcyclohexyl)phenyl] phosphate
CID 16734779
dibenzyl [4-[[4-bis(phenylmethoxy)phosphoryloxy-2-methylphenyl]methyl]-3-methylphenyl] phosphate
CID 54489706
tris(3-cyclohexylphenyl) phosphate
CID 67160714
1-cyclohexyl-2-[(2-cyclohexylphenoxy)-phenylphosphoryl]oxybenzene
CID 87156210
[4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate
CID 163952948
dibenzyl (6-oxooxan-2-yl) phosphate
CID 59169033
dibenzyl [2-[3-bis(phenylmethoxy)phosphoryloxyphenyl]-6-pyrrolidin-1-ylquinolin-4-yl] phosphate
CID 58052628
benzyl phenyl phosphono phosphate
CID 150753839
dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate
CID 11216804
2-benzylperoxy-1,3,5-tricyclohexylbenzene;formaldehyde
CID 144725017
benzyl 2-bis(phenylmethoxy)phosphoryloxynaphthalene-1-carboxylate
CID 122423546

Frequently Asked Questions

What is the IUPAC name of dibenzyl [3-bis(phenylmethoxy)phosphoryloxy-4-cyclohexylphenyl] phosphate?
The IUPAC name of dibenzyl [3-bis(phenylmethoxy)phosphoryloxy-4-cyclohexylphenyl] phosphate (CID 86682691) is dibenzyl [3-bis(phenylmethoxy)phosphoryloxy-4-cyclohexylphenyl] phosphate.
What is the SMILES notation for dibenzyl [3-bis(phenylmethoxy)phosphoryloxy-4-cyclohexylphenyl] phosphate?
The canonical SMILES for dibenzyl [3-bis(phenylmethoxy)phosphoryloxy-4-cyclohexylphenyl] phosphate is O=P(OCc1ccccc1)(OCc1ccccc1)Oc1ccc(C2CCCCC2)c(OP(=O)(OCc2ccccc2)OCc2ccccc2)c1.
What is the InChIKey of dibenzyl [3-bis(phenylmethoxy)phosphoryloxy-4-cyclohexylphenyl] phosphate?
The InChIKey is MWCJVMQMOLQDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42O8P2/c41-49(43-29-33-16-6-1-7-17-33,44-30-34-18-8-2-9-19-34)47-38-26-27-39(37-24-14-5-15-25-37)40(28-38)48-50(42,45-31-35-20-10-3-11-21-35)46-32-36-22-12-4-13-23-36/h1-4,6-13,16-23,26-28,37H,5,14-15,24-25,29-32H2.
What are the key properties of dibenzyl [3-bis(phenylmethoxy)phosphoryloxy-4-cyclohexylphenyl] phosphate?
dibenzyl [3-bis(phenylmethoxy)phosphoryloxy-4-cyclohexylphenyl] phosphate has a molecular weight of 712.72 g/mol, XLogP of 11.58, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [3-bis(phenylmethoxy)phosphoryloxy-4-cyclohexylphenyl] phosphate is sourced from PubChem (CID 86682691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).