bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate

C60H78O8P2 — CID 158310667

IUPACbis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate
SMILESCC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C34H47O4P.C26H31O4P/c1-31(2,3)24-18-20-29(27(22-24)33(7,8)9)37-39(35,36-26-16-14-13-15-17-26)38-30-21-19-25(32(4,5)6)23-28(30)34(10,11)12;1-25(2,3)20-17-18-24(23(19-20)26(4,5)6)30-31(27,28-21-13-9-7-10-14-21)29-22-15-11-8-12-16-22/h13-23H,1-12H3;7-19H,1-6H3
InChIKeyGNQJHDQLISDSFO-UHFFFAOYSA-N
MW989.22 g/mol
LogP18.45
Rot. Bonds12

About bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate

bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate (PubChem CID 158310667) has the molecular formula C60H78O8P2 and a molecular weight of 989.22 g/mol. Its IUPAC name is bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate.

Molecular Properties

Compound Namebis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate
PubChem CID158310667
Molecular FormulaC60H78O8P2
Molecular Weight989.22 g/mol
Exact Mass988.52
IUPAC Namebis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate
SMILESCC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C34H47O4P.C26H31O4P/c1-31(2,3)24-18-20-29(27(22-24)33(7,8)9)37-39(35,36-26-16-14-13-15-17-26)38-30-21-19-25(32(4,5)6)23-28(30)34(10,11)12;1-25(2,3)20-17-18-24(23(19-20)26(4,5)6)30-31(27,28-21-13-9-7-10-14-21)29-22-15-11-8-12-16-22/h13-23H,1-12H3;7-19H,1-6H3
InChIKeyGNQJHDQLISDSFO-UHFFFAOYSA-N
XLogP18.45
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.22
LogP ≤ 518.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate?
The IUPAC name of bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate (CID 158310667) is bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate.
What is the SMILES notation for bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate?
The canonical SMILES for bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate is CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate?
The InChIKey is GNQJHDQLISDSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47O4P.C26H31O4P/c1-31(2,3)24-18-20-29(27(22-24)33(7,8)9)37-39(35,36-26-16-14-13-15-17-26)38-30-21-19-25(32(4,5)6)23-28(30)34(10,11)12;1-25(2,3)20-17-18-24(23(19-20)26(4,5)6)30-31(27,28-21-13-9-7-10-14-21)29-22-15-11-8-12-16-22/h13-23H,1-12H3;7-19H,1-6H3.
What are the key properties of bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate?
bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate has a molecular weight of 989.22 g/mol, XLogP of 18.45, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate is sourced from PubChem (CID 158310667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).