1,5-ditert-butyl-2-[(2,4-ditert-butyl-5-methylphenoxy)-(4-phenylphenyl)phosphoryl]oxy-4-methylbenzene

C42H55O3P — CID 59197330

IUPAC1,5-ditert-butyl-2-[(2,4-ditert-butyl-5-methylphenoxy)-(4-phenylphenyl)phosphoryl]oxy-4-methylbenzene
SMILESCc1cc(OP(=O)(Oc2cc(C)c(C(C)(C)C)cc2C(C)(C)C)c2ccc(-c3ccccc3)cc2)c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C42H55O3P/c1-28-24-37(35(41(9,10)11)26-33(28)39(3,4)5)44-46(43,32-22-20-31(21-23-32)30-18-16-15-17-19-30)45-38-25-29(2)34(40(6,7)8)27-36(38)42(12,13)14/h15-27H,1-14H3
InChIKeyMKRBUDOHLSBPBW-UHFFFAOYSA-N
MW638.87 g/mol
LogP12.14
Rot. Bonds6

About 1,5-ditert-butyl-2-[(2,4-ditert-butyl-5-methylphenoxy)-(4-phenylphenyl)phosphoryl]oxy-4-methylbenzene

1,5-ditert-butyl-2-[(2,4-ditert-butyl-5-methylphenoxy)-(4-phenylphenyl)phosphoryl]oxy-4-methylbenzene (PubChem CID 59197330) has the molecular formula C42H55O3P and a molecular weight of 638.87 g/mol. Its IUPAC name is 1,5-ditert-butyl-2-[(2,4-ditert-butyl-5-methylphenoxy)-(4-phenylphenyl)phosphoryl]oxy-4-methylbenzene.

Molecular Properties

Compound Name1,5-ditert-butyl-2-[(2,4-ditert-butyl-5-methylphenoxy)-(4-phenylphenyl)phosphoryl]oxy-4-methylbenzene
PubChem CID59197330
Molecular FormulaC42H55O3P
Molecular Weight638.87 g/mol
Exact Mass638.39
IUPAC Name1,5-ditert-butyl-2-[(2,4-ditert-butyl-5-methylphenoxy)-(4-phenylphenyl)phosphoryl]oxy-4-methylbenzene
SMILESCc1cc(OP(=O)(Oc2cc(C)c(C(C)(C)C)cc2C(C)(C)C)c2ccc(-c3ccccc3)cc2)c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C42H55O3P/c1-28-24-37(35(41(9,10)11)26-33(28)39(3,4)5)44-46(43,32-22-20-31(21-23-32)30-18-16-15-17-19-30)45-38-25-29(2)34(40(6,7)8)27-36(38)42(12,13)14/h15-27H,1-14H3
InChIKeyMKRBUDOHLSBPBW-UHFFFAOYSA-N
XLogP12.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.87
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-2-[(2,4-ditert-butyl-5-methylphenoxy)-(4-phenylphenyl)phosphoryl]oxy-4-methylbenzene?
The IUPAC name of 1,5-ditert-butyl-2-[(2,4-ditert-butyl-5-methylphenoxy)-(4-phenylphenyl)phosphoryl]oxy-4-methylbenzene (CID 59197330) is 1,5-ditert-butyl-2-[(2,4-ditert-butyl-5-methylphenoxy)-(4-phenylphenyl)phosphoryl]oxy-4-methylbenzene.
What is the SMILES notation for 1,5-ditert-butyl-2-[(2,4-ditert-butyl-5-methylphenoxy)-(4-phenylphenyl)phosphoryl]oxy-4-methylbenzene?
The canonical SMILES for 1,5-ditert-butyl-2-[(2,4-ditert-butyl-5-methylphenoxy)-(4-phenylphenyl)phosphoryl]oxy-4-methylbenzene is Cc1cc(OP(=O)(Oc2cc(C)c(C(C)(C)C)cc2C(C)(C)C)c2ccc(-c3ccccc3)cc2)c(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1,5-ditert-butyl-2-[(2,4-ditert-butyl-5-methylphenoxy)-(4-phenylphenyl)phosphoryl]oxy-4-methylbenzene?
The InChIKey is MKRBUDOHLSBPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55O3P/c1-28-24-37(35(41(9,10)11)26-33(28)39(3,4)5)44-46(43,32-22-20-31(21-23-32)30-18-16-15-17-19-30)45-38-25-29(2)34(40(6,7)8)27-36(38)42(12,13)14/h15-27H,1-14H3.
What are the key properties of 1,5-ditert-butyl-2-[(2,4-ditert-butyl-5-methylphenoxy)-(4-phenylphenyl)phosphoryl]oxy-4-methylbenzene?
1,5-ditert-butyl-2-[(2,4-ditert-butyl-5-methylphenoxy)-(4-phenylphenyl)phosphoryl]oxy-4-methylbenzene has a molecular weight of 638.87 g/mol, XLogP of 12.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-2-[(2,4-ditert-butyl-5-methylphenoxy)-(4-phenylphenyl)phosphoryl]oxy-4-methylbenzene is sourced from PubChem (CID 59197330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).