(2,4-ditert-butylphenoxy)-[2-[1-[(2,4-ditert-butylphenoxy)-phenylphosphanyl]oxy-3,5-dimethylcyclohexa-2,4-dien-1-yl]-4,6-dimethylphenoxy]-phenylphosphane

C56H70O4P2 — CID 142265890

IUPAC(2,4-ditert-butylphenoxy)-[2-[1-[(2,4-ditert-butylphenoxy)-phenylphosphanyl]oxy-3,5-dimethylcyclohexa-2,4-dien-1-yl]-4,6-dimethylphenoxy]-phenylphosphane
SMILESCC1=CC(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccccc2)(c2cc(C)cc(C)c2OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccccc2)CC(C)=C1
InChIInChI=1S/C56H70O4P2/c1-38-32-41(4)51(59-61(44-23-19-17-20-24-44)57-49-29-27-42(52(5,6)7)34-46(49)54(11,12)13)48(33-38)56(36-39(2)31-40(3)37-56)60-62(45-25-21-18-22-26-45)58-50-30-28-43(53(8,9)10)35-47(50)55(14,15)16/h17-36H,37H2,1-16H3
InChIKeyLRIJIDUAZBTRDN-UHFFFAOYSA-N
MW869.12 g/mol
LogP15.81
Rot. Bonds11

About (2,4-ditert-butylphenoxy)-[2-[1-[(2,4-ditert-butylphenoxy)-phenylphosphanyl]oxy-3,5-dimethylcyclohexa-2,4-dien-1-yl]-4,6-dimethylphenoxy]-phenylphosphane

(2,4-ditert-butylphenoxy)-[2-[1-[(2,4-ditert-butylphenoxy)-phenylphosphanyl]oxy-3,5-dimethylcyclohexa-2,4-dien-1-yl]-4,6-dimethylphenoxy]-phenylphosphane (PubChem CID 142265890) has the molecular formula C56H70O4P2 and a molecular weight of 869.12 g/mol. Its IUPAC name is (2,4-ditert-butylphenoxy)-[2-[1-[(2,4-ditert-butylphenoxy)-phenylphosphanyl]oxy-3,5-dimethylcyclohexa-2,4-dien-1-yl]-4,6-dimethylphenoxy]-phenylphosphane.

Molecular Properties

Compound Name(2,4-ditert-butylphenoxy)-[2-[1-[(2,4-ditert-butylphenoxy)-phenylphosphanyl]oxy-3,5-dimethylcyclohexa-2,4-dien-1-yl]-4,6-dimethylphenoxy]-phenylphosphane
PubChem CID142265890
Molecular FormulaC56H70O4P2
Molecular Weight869.12 g/mol
Exact Mass868.47
IUPAC Name(2,4-ditert-butylphenoxy)-[2-[1-[(2,4-ditert-butylphenoxy)-phenylphosphanyl]oxy-3,5-dimethylcyclohexa-2,4-dien-1-yl]-4,6-dimethylphenoxy]-phenylphosphane
SMILESCC1=CC(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccccc2)(c2cc(C)cc(C)c2OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccccc2)CC(C)=C1
InChIInChI=1S/C56H70O4P2/c1-38-32-41(4)51(59-61(44-23-19-17-20-24-44)57-49-29-27-42(52(5,6)7)34-46(49)54(11,12)13)48(33-38)56(36-39(2)31-40(3)37-56)60-62(45-25-21-18-22-26-45)58-50-30-28-43(53(8,9)10)35-47(50)55(14,15)16/h17-36H,37H2,1-16H3
InChIKeyLRIJIDUAZBTRDN-UHFFFAOYSA-N
XLogP15.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.12
LogP ≤ 515.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butylphenoxy)-[2-[1-[(2,4-ditert-butylphenoxy)-phenylphosphanyl]oxy-3,5-dimethylcyclohexa-2,4-dien-1-yl]-4,6-dimethylphenoxy]-phenylphosphane?
The IUPAC name of (2,4-ditert-butylphenoxy)-[2-[1-[(2,4-ditert-butylphenoxy)-phenylphosphanyl]oxy-3,5-dimethylcyclohexa-2,4-dien-1-yl]-4,6-dimethylphenoxy]-phenylphosphane (CID 142265890) is (2,4-ditert-butylphenoxy)-[2-[1-[(2,4-ditert-butylphenoxy)-phenylphosphanyl]oxy-3,5-dimethylcyclohexa-2,4-dien-1-yl]-4,6-dimethylphenoxy]-phenylphosphane.
What is the SMILES notation for (2,4-ditert-butylphenoxy)-[2-[1-[(2,4-ditert-butylphenoxy)-phenylphosphanyl]oxy-3,5-dimethylcyclohexa-2,4-dien-1-yl]-4,6-dimethylphenoxy]-phenylphosphane?
The canonical SMILES for (2,4-ditert-butylphenoxy)-[2-[1-[(2,4-ditert-butylphenoxy)-phenylphosphanyl]oxy-3,5-dimethylcyclohexa-2,4-dien-1-yl]-4,6-dimethylphenoxy]-phenylphosphane is CC1=CC(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccccc2)(c2cc(C)cc(C)c2OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c2ccccc2)CC(C)=C1.
What is the InChIKey of (2,4-ditert-butylphenoxy)-[2-[1-[(2,4-ditert-butylphenoxy)-phenylphosphanyl]oxy-3,5-dimethylcyclohexa-2,4-dien-1-yl]-4,6-dimethylphenoxy]-phenylphosphane?
The InChIKey is LRIJIDUAZBTRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70O4P2/c1-38-32-41(4)51(59-61(44-23-19-17-20-24-44)57-49-29-27-42(52(5,6)7)34-46(49)54(11,12)13)48(33-38)56(36-39(2)31-40(3)37-56)60-62(45-25-21-18-22-26-45)58-50-30-28-43(53(8,9)10)35-47(50)55(14,15)16/h17-36H,37H2,1-16H3.
What are the key properties of (2,4-ditert-butylphenoxy)-[2-[1-[(2,4-ditert-butylphenoxy)-phenylphosphanyl]oxy-3,5-dimethylcyclohexa-2,4-dien-1-yl]-4,6-dimethylphenoxy]-phenylphosphane?
(2,4-ditert-butylphenoxy)-[2-[1-[(2,4-ditert-butylphenoxy)-phenylphosphanyl]oxy-3,5-dimethylcyclohexa-2,4-dien-1-yl]-4,6-dimethylphenoxy]-phenylphosphane has a molecular weight of 869.12 g/mol, XLogP of 15.81, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butylphenoxy)-[2-[1-[(2,4-ditert-butylphenoxy)-phenylphosphanyl]oxy-3,5-dimethylcyclohexa-2,4-dien-1-yl]-4,6-dimethylphenoxy]-phenylphosphane is sourced from PubChem (CID 142265890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).