[2-[2-bis(2-methylphenoxy)phosphanyloxy-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylphenyl] bis(2-methylphenyl) phosphite

C50H56O6P2 — CID 59167149

About [2-[2-bis(2-methylphenoxy)phosphanyloxy-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylphenyl] bis(2-methylphenyl) phosphite

[2-[2-bis(2-methylphenoxy)phosphanyloxy-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylphenyl] bis(2-methylphenyl) phosphite (PubChem CID 59167149) has the molecular formula C50H56O6P2 and a molecular weight of 814.94 g/mol. Its IUPAC name is [2-[2-bis(2-methylphenoxy)phosphanyloxy-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylphenyl] bis(2-methylphenyl) phosphite.

Molecular Properties

• Compound Name: [2-[2-bis(2-methylphenoxy)phosphanyloxy-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylphenyl] bis(2-methylphenyl) phosphite
• PubChem CID: 59167149
• Molecular Formula: C50H56O6P2
• Molecular Weight: 814.94 g/mol
• Exact Mass: 814.36
• IUPAC Name: [2-[2-bis(2-methylphenoxy)phosphanyloxy-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylphenyl] bis(2-methylphenyl) phosphite
• SMILES: Cc1ccccc1OP(Oc1ccccc1C)Oc1c(C(C)C)cc(C)c(C)c1-c1c(C)c(C)cc(C(C)C)c1OP(Oc1ccccc1C)Oc1ccccc1C
• InChI: InChI=1S/C50H56O6P2/c1-31(2)41-29-37(9)39(11)47(49(41)55-57(51-43-25-17-13-21-33(43)5)52-44-26-18-14-22-34(44)6)48-40(12)38(10)30-42(32(3)4)50(48)56-58(53-45-27-19-15-23-35(45)7)54-46-28-20-16-24-36(46)8/h13-32H,1-12H3
• InChIKey: NEGJZBWQDBSEBH-UHFFFAOYSA-N
• XLogP: 15.60
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.94
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-bis(2-methylphenoxy)phosphanyloxy-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylphenyl] bis(2-methylphenyl) phosphite?

The IUPAC name of [2-[2-bis(2-methylphenoxy)phosphanyloxy-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylphenyl] bis(2-methylphenyl) phosphite (CID 59167149) is [2-[2-bis(2-methylphenoxy)phosphanyloxy-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylphenyl] bis(2-methylphenyl) phosphite.

What is the SMILES notation for [2-[2-bis(2-methylphenoxy)phosphanyloxy-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylphenyl] bis(2-methylphenyl) phosphite?

The canonical SMILES for [2-[2-bis(2-methylphenoxy)phosphanyloxy-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylphenyl] bis(2-methylphenyl) phosphite is Cc1ccccc1OP(Oc1ccccc1C)Oc1c(C(C)C)cc(C)c(C)c1-c1c(C)c(C)cc(C(C)C)c1OP(Oc1ccccc1C)Oc1ccccc1C.

What is the InChIKey of [2-[2-bis(2-methylphenoxy)phosphanyloxy-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylphenyl] bis(2-methylphenyl) phosphite?

The InChIKey is NEGJZBWQDBSEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56O6P2/c1-31(2)41-29-37(9)39(11)47(49(41)55-57(51-43-25-17-13-21-33(43)5)52-44-26-18-14-22-34(44)6)48-40(12)38(10)30-42(32(3)4)50(48)56-58(53-45-27-19-15-23-35(45)7)54-46-28-20-16-24-36(46)8/h13-32H,1-12H3.

What are the key properties of [2-[2-bis(2-methylphenoxy)phosphanyloxy-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylphenyl] bis(2-methylphenyl) phosphite?

[2-[2-bis(2-methylphenoxy)phosphanyloxy-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylphenyl] bis(2-methylphenyl) phosphite has a molecular weight of 814.94 g/mol, XLogP of 15.60, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-bis(2-methylphenoxy)phosphanyloxy-5,6-dimethyl-3-propan-2-ylphenyl]-3,4-dimethyl-6-propan-2-ylphenyl] bis(2-methylphenyl) phosphite is sourced from PubChem (CID 59167149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).