bis(2,4-ditert-butylphenoxy)-(4-phenylphenyl)phosphane

C40H51O2P — CID 14572932

IUPACbis(2,4-ditert-butylphenoxy)-(4-phenylphenyl)phosphane
SMILESCC(C)(C)c1ccc(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccc(-c3ccccc3)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C40H51O2P/c1-37(2,3)30-20-24-35(33(26-30)39(7,8)9)41-43(32-22-18-29(19-23-32)28-16-14-13-15-17-28)42-36-25-21-31(38(4,5)6)27-34(36)40(10,11)12/h13-27H,1-12H3
InChIKeyPKNOHCARANUOTJ-UHFFFAOYSA-N
MW594.82 g/mol
LogP11.64
Rot. Bonds6

About bis(2,4-ditert-butylphenoxy)-(4-phenylphenyl)phosphane

bis(2,4-ditert-butylphenoxy)-(4-phenylphenyl)phosphane (PubChem CID 14572932) has the molecular formula C40H51O2P and a molecular weight of 594.82 g/mol. Its IUPAC name is bis(2,4-ditert-butylphenoxy)-(4-phenylphenyl)phosphane.

Molecular Properties

Compound Namebis(2,4-ditert-butylphenoxy)-(4-phenylphenyl)phosphane
PubChem CID14572932
Molecular FormulaC40H51O2P
Molecular Weight594.82 g/mol
Exact Mass594.36
IUPAC Namebis(2,4-ditert-butylphenoxy)-(4-phenylphenyl)phosphane
SMILESCC(C)(C)c1ccc(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccc(-c3ccccc3)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C40H51O2P/c1-37(2,3)30-20-24-35(33(26-30)39(7,8)9)41-43(32-22-18-29(19-23-32)28-16-14-13-15-17-28)42-36-25-21-31(38(4,5)6)27-34(36)40(10,11)12/h13-27H,1-12H3
InChIKeyPKNOHCARANUOTJ-UHFFFAOYSA-N
XLogP11.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.82
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-butylphenoxy)-(4-phenylphenyl)phosphane?
The IUPAC name of bis(2,4-ditert-butylphenoxy)-(4-phenylphenyl)phosphane (CID 14572932) is bis(2,4-ditert-butylphenoxy)-(4-phenylphenyl)phosphane.
What is the SMILES notation for bis(2,4-ditert-butylphenoxy)-(4-phenylphenyl)phosphane?
The canonical SMILES for bis(2,4-ditert-butylphenoxy)-(4-phenylphenyl)phosphane is CC(C)(C)c1ccc(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccc(-c3ccccc3)cc2)c(C(C)(C)C)c1.
What is the InChIKey of bis(2,4-ditert-butylphenoxy)-(4-phenylphenyl)phosphane?
The InChIKey is PKNOHCARANUOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51O2P/c1-37(2,3)30-20-24-35(33(26-30)39(7,8)9)41-43(32-22-18-29(19-23-32)28-16-14-13-15-17-28)42-36-25-21-31(38(4,5)6)27-34(36)40(10,11)12/h13-27H,1-12H3.
What are the key properties of bis(2,4-ditert-butylphenoxy)-(4-phenylphenyl)phosphane?
bis(2,4-ditert-butylphenoxy)-(4-phenylphenyl)phosphane has a molecular weight of 594.82 g/mol, XLogP of 11.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-ditert-butylphenoxy)-(4-phenylphenyl)phosphane is sourced from PubChem (CID 14572932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).