[4-[2-[4-bis(2,6-dimethylphenoxy)phosphanyloxyphenyl]propan-2-yl]phenyl] (2,6-dimethylcyclohexa-1,5-dien-1-yl) (2,6-dimethylphenyl) phosphate

C47H52O7P2 — CID 130256936

About [4-[2-[4-bis(2,6-dimethylphenoxy)phosphanyloxyphenyl]propan-2-yl]phenyl] (2,6-dimethylcyclohexa-1,5-dien-1-yl) (2,6-dimethylphenyl) phosphate

[4-[2-[4-bis(2,6-dimethylphenoxy)phosphanyloxyphenyl]propan-2-yl]phenyl] (2,6-dimethylcyclohexa-1,5-dien-1-yl) (2,6-dimethylphenyl) phosphate (PubChem CID 130256936) has the molecular formula C47H52O7P2 and a molecular weight of 790.87 g/mol. Its IUPAC name is [4-[2-[4-bis(2,6-dimethylphenoxy)phosphanyloxyphenyl]propan-2-yl]phenyl] (2,6-dimethylcyclohexa-1,5-dien-1-yl) (2,6-dimethylphenyl) phosphate.

Molecular Properties

• Compound Name: [4-[2-[4-bis(2,6-dimethylphenoxy)phosphanyloxyphenyl]propan-2-yl]phenyl] (2,6-dimethylcyclohexa-1,5-dien-1-yl) (2,6-dimethylphenyl) phosphate
• PubChem CID: 130256936
• Molecular Formula: C47H52O7P2
• Molecular Weight: 790.87 g/mol
• Exact Mass: 790.32
• IUPAC Name: [4-[2-[4-bis(2,6-dimethylphenoxy)phosphanyloxyphenyl]propan-2-yl]phenyl] (2,6-dimethylcyclohexa-1,5-dien-1-yl) (2,6-dimethylphenyl) phosphate
• SMILES: CC1=CCCC(C)=C1OP(=O)(Oc1ccc(C(C)(C)c2ccc(OP(Oc3c(C)cccc3C)Oc3c(C)cccc3C)cc2)cc1)Oc1c(C)cccc1C
• InChI: InChI=1S/C47H52O7P2/c1-31-15-11-16-32(2)43(31)50-55(51-44-33(3)17-12-18-34(44)4)49-41-27-23-39(24-28-41)47(9,10)40-25-29-42(30-26-40)52-56(48,53-45-35(5)19-13-20-36(45)6)54-46-37(7)21-14-22-38(46)8/h11-13,15-21,23-30H,14,22H2,1-10H3
• InChIKey: CMJVLAMOTSIZDR-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.87
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-bis(2,6-dimethylphenoxy)phosphanyloxyphenyl]propan-2-yl]phenyl] (2,6-dimethylcyclohexa-1,5-dien-1-yl) (2,6-dimethylphenyl) phosphate?

The IUPAC name of [4-[2-[4-bis(2,6-dimethylphenoxy)phosphanyloxyphenyl]propan-2-yl]phenyl] (2,6-dimethylcyclohexa-1,5-dien-1-yl) (2,6-dimethylphenyl) phosphate (CID 130256936) is [4-[2-[4-bis(2,6-dimethylphenoxy)phosphanyloxyphenyl]propan-2-yl]phenyl] (2,6-dimethylcyclohexa-1,5-dien-1-yl) (2,6-dimethylphenyl) phosphate.

What is the SMILES notation for [4-[2-[4-bis(2,6-dimethylphenoxy)phosphanyloxyphenyl]propan-2-yl]phenyl] (2,6-dimethylcyclohexa-1,5-dien-1-yl) (2,6-dimethylphenyl) phosphate?

The canonical SMILES for [4-[2-[4-bis(2,6-dimethylphenoxy)phosphanyloxyphenyl]propan-2-yl]phenyl] (2,6-dimethylcyclohexa-1,5-dien-1-yl) (2,6-dimethylphenyl) phosphate is CC1=CCCC(C)=C1OP(=O)(Oc1ccc(C(C)(C)c2ccc(OP(Oc3c(C)cccc3C)Oc3c(C)cccc3C)cc2)cc1)Oc1c(C)cccc1C.

What is the InChIKey of [4-[2-[4-bis(2,6-dimethylphenoxy)phosphanyloxyphenyl]propan-2-yl]phenyl] (2,6-dimethylcyclohexa-1,5-dien-1-yl) (2,6-dimethylphenyl) phosphate?

The InChIKey is CMJVLAMOTSIZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52O7P2/c1-31-15-11-16-32(2)43(31)50-55(51-44-33(3)17-12-18-34(44)4)49-41-27-23-39(24-28-41)47(9,10)40-25-29-42(30-26-40)52-56(48,53-45-35(5)19-13-20-36(45)6)54-46-37(7)21-14-22-38(46)8/h11-13,15-21,23-30H,14,22H2,1-10H3.

What are the key properties of [4-[2-[4-bis(2,6-dimethylphenoxy)phosphanyloxyphenyl]propan-2-yl]phenyl] (2,6-dimethylcyclohexa-1,5-dien-1-yl) (2,6-dimethylphenyl) phosphate?

[4-[2-[4-bis(2,6-dimethylphenoxy)phosphanyloxyphenyl]propan-2-yl]phenyl] (2,6-dimethylcyclohexa-1,5-dien-1-yl) (2,6-dimethylphenyl) phosphate has a molecular weight of 790.87 g/mol, XLogP of 14.22, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-bis(2,6-dimethylphenoxy)phosphanyloxyphenyl]propan-2-yl]phenyl] (2,6-dimethylcyclohexa-1,5-dien-1-yl) (2,6-dimethylphenyl) phosphate is sourced from PubChem (CID 130256936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).