[2-[2-bis(2-tert-butyl-4-methoxyphenoxy)phosphanyloxy-3-tert-butyl-5-methylphenyl]-6-tert-butyl-4-methylphenyl] tert-butyl carbonate

C49H67O8P — CID 118530073

IUPAC[2-[2-bis(2-tert-butyl-4-methoxyphenoxy)phosphanyloxy-3-tert-butyl-5-methylphenyl]-6-tert-butyl-4-methylphenyl] tert-butyl carbonate
SMILESCOc1ccc(OP(Oc2ccc(OC)cc2C(C)(C)C)Oc2c(-c3cc(C)cc(C(C)(C)C)c3OC(=O)OC(C)(C)C)cc(C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C49H67O8P/c1-30-24-34(42(38(26-30)47(9,10)11)53-44(50)54-49(15,16)17)35-25-31(2)27-39(48(12,13)14)43(35)57-58(55-40-22-20-32(51-18)28-36(40)45(3,4)5)56-41-23-21-33(52-19)29-37(41)46(6,7)8/h20-29H,1-19H3
InChIKeyVMCMVQLGVJKKNV-UHFFFAOYSA-N
MW815.04 g/mol
LogP14.26
Rot. Bonds10

About [2-[2-bis(2-tert-butyl-4-methoxyphenoxy)phosphanyloxy-3-tert-butyl-5-methylphenyl]-6-tert-butyl-4-methylphenyl] tert-butyl carbonate

[2-[2-bis(2-tert-butyl-4-methoxyphenoxy)phosphanyloxy-3-tert-butyl-5-methylphenyl]-6-tert-butyl-4-methylphenyl] tert-butyl carbonate (PubChem CID 118530073) has the molecular formula C49H67O8P and a molecular weight of 815.04 g/mol. Its IUPAC name is [2-[2-bis(2-tert-butyl-4-methoxyphenoxy)phosphanyloxy-3-tert-butyl-5-methylphenyl]-6-tert-butyl-4-methylphenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[2-[2-bis(2-tert-butyl-4-methoxyphenoxy)phosphanyloxy-3-tert-butyl-5-methylphenyl]-6-tert-butyl-4-methylphenyl] tert-butyl carbonate
PubChem CID118530073
Molecular FormulaC49H67O8P
Molecular Weight815.04 g/mol
Exact Mass814.46
IUPAC Name[2-[2-bis(2-tert-butyl-4-methoxyphenoxy)phosphanyloxy-3-tert-butyl-5-methylphenyl]-6-tert-butyl-4-methylphenyl] tert-butyl carbonate
SMILESCOc1ccc(OP(Oc2ccc(OC)cc2C(C)(C)C)Oc2c(-c3cc(C)cc(C(C)(C)C)c3OC(=O)OC(C)(C)C)cc(C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C49H67O8P/c1-30-24-34(42(38(26-30)47(9,10)11)53-44(50)54-49(15,16)17)35-25-31(2)27-39(48(12,13)14)43(35)57-58(55-40-22-20-32(51-18)28-36(40)45(3,4)5)56-41-23-21-33(52-19)29-37(41)46(6,7)8/h20-29H,1-19H3
InChIKeyVMCMVQLGVJKKNV-UHFFFAOYSA-N
XLogP14.26
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.04
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-bis(2-tert-butyl-4-methoxyphenoxy)phosphanyloxy-3-tert-butyl-5-methylphenyl]-6-tert-butyl-4-methylphenyl] tert-butyl carbonate?
The IUPAC name of [2-[2-bis(2-tert-butyl-4-methoxyphenoxy)phosphanyloxy-3-tert-butyl-5-methylphenyl]-6-tert-butyl-4-methylphenyl] tert-butyl carbonate (CID 118530073) is [2-[2-bis(2-tert-butyl-4-methoxyphenoxy)phosphanyloxy-3-tert-butyl-5-methylphenyl]-6-tert-butyl-4-methylphenyl] tert-butyl carbonate.
What is the SMILES notation for [2-[2-bis(2-tert-butyl-4-methoxyphenoxy)phosphanyloxy-3-tert-butyl-5-methylphenyl]-6-tert-butyl-4-methylphenyl] tert-butyl carbonate?
The canonical SMILES for [2-[2-bis(2-tert-butyl-4-methoxyphenoxy)phosphanyloxy-3-tert-butyl-5-methylphenyl]-6-tert-butyl-4-methylphenyl] tert-butyl carbonate is COc1ccc(OP(Oc2ccc(OC)cc2C(C)(C)C)Oc2c(-c3cc(C)cc(C(C)(C)C)c3OC(=O)OC(C)(C)C)cc(C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of [2-[2-bis(2-tert-butyl-4-methoxyphenoxy)phosphanyloxy-3-tert-butyl-5-methylphenyl]-6-tert-butyl-4-methylphenyl] tert-butyl carbonate?
The InChIKey is VMCMVQLGVJKKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H67O8P/c1-30-24-34(42(38(26-30)47(9,10)11)53-44(50)54-49(15,16)17)35-25-31(2)27-39(48(12,13)14)43(35)57-58(55-40-22-20-32(51-18)28-36(40)45(3,4)5)56-41-23-21-33(52-19)29-37(41)46(6,7)8/h20-29H,1-19H3.
What are the key properties of [2-[2-bis(2-tert-butyl-4-methoxyphenoxy)phosphanyloxy-3-tert-butyl-5-methylphenyl]-6-tert-butyl-4-methylphenyl] tert-butyl carbonate?
[2-[2-bis(2-tert-butyl-4-methoxyphenoxy)phosphanyloxy-3-tert-butyl-5-methylphenyl]-6-tert-butyl-4-methylphenyl] tert-butyl carbonate has a molecular weight of 815.04 g/mol, XLogP of 14.26, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-bis(2-tert-butyl-4-methoxyphenoxy)phosphanyloxy-3-tert-butyl-5-methylphenyl]-6-tert-butyl-4-methylphenyl] tert-butyl carbonate is sourced from PubChem (CID 118530073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).