[2-[2-bis(2,4-ditert-butylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate

C55H79O8P — CID 118527861

IUPAC[2-[2-bis(2,4-ditert-butylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate
SMILESCOc1cc(-c2cc(OC)cc(C(C)(C)C)c2OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C55H79O8P/c1-49(2,3)34-24-26-44(40(28-34)51(7,8)9)61-64(62-45-27-25-35(50(4,5)6)29-41(45)52(10,11)12)63-47-39(31-37(58-23)33-43(47)54(16,17)18)38-30-36(57-22)32-42(53(13,14)15)46(38)59-48(56)60-55(19,20)21/h24-33H,1-23H3
InChIKeySHMVTYWKNQDXQN-UHFFFAOYSA-N
MW899.20 g/mol
LogP16.23
Rot. Bonds10

About [2-[2-bis(2,4-ditert-butylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate

[2-[2-bis(2,4-ditert-butylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate (PubChem CID 118527861) has the molecular formula C55H79O8P and a molecular weight of 899.20 g/mol. Its IUPAC name is [2-[2-bis(2,4-ditert-butylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[2-[2-bis(2,4-ditert-butylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate
PubChem CID118527861
Molecular FormulaC55H79O8P
Molecular Weight899.20 g/mol
Exact Mass898.55
IUPAC Name[2-[2-bis(2,4-ditert-butylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate
SMILESCOc1cc(-c2cc(OC)cc(C(C)(C)C)c2OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C55H79O8P/c1-49(2,3)34-24-26-44(40(28-34)51(7,8)9)61-64(62-45-27-25-35(50(4,5)6)29-41(45)52(10,11)12)63-47-39(31-37(58-23)33-43(47)54(16,17)18)38-30-36(57-22)32-42(53(13,14)15)46(38)59-48(56)60-55(19,20)21/h24-33H,1-23H3
InChIKeySHMVTYWKNQDXQN-UHFFFAOYSA-N
XLogP16.23
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.20
LogP ≤ 516.23
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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Related Compounds

[2-[2-bis(2-tert-butyl-4-methoxyphenoxy)phosphanyloxy-3-tert-butyl-5-methylphenyl]-6-tert-butyl-4-methylphenyl] tert-butyl carbonate
CID 118530073
[2-[2-bis(2,4-dimethylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate
CID 118527911
bis(2,4-ditert-butyl-6-methylphenyl) ethyl phosphite;tert-butyl [2-tert-butyl-6-[3-tert-butyl-2-(4,8-ditert-butyl-2,10-dimethoxybenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-5-methoxyphenyl]-4-methoxyphenyl] carbonate;tert-butyl [2-tert-butyl-6-[3-tert-butyl-5-methoxy-2-(2,4,8,10-tetramethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenyl]-4-methoxyphenyl] carbonate;tris(2,4-ditert-butylphenyl) phosphite
CID 161428389
tert-butyl [2-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-6-[5-[3-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-2-hydroxy-5-methoxyphenyl]-2,5-dimethylhexan-2-yl]-4-methoxyphenyl] carbonate
CID 134331391
tert-butyl [2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propan-2-yl]phenyl] carbonate
CID 118443320
[2-[2-bis(4-phenylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] bis(4-phenylphenyl) phosphite
CID 140827254
[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-4-methoxyphenyl] 2,5,5-trimethylhexan-2-yl carbonate
CID 123929185
bis(2-tert-butyl-4-methoxyphenyl) carbonate
CID 168985154
bis(3,6-ditert-butylnaphthalen-2-yl) (2,4-ditert-butylphenyl) phosphite
CID 23002702
[4-[[4,6-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenoxy]-1,3,5-triazin-2-yl]oxy]-2,6-ditert-butylphenyl] tert-butyl carbonate
CID 130208235
(4-methoxyphenyl) bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite
CID 19087227
(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159985357

Frequently Asked Questions

What is the IUPAC name of [2-[2-bis(2,4-ditert-butylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate?
The IUPAC name of [2-[2-bis(2,4-ditert-butylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate (CID 118527861) is [2-[2-bis(2,4-ditert-butylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate.
What is the SMILES notation for [2-[2-bis(2,4-ditert-butylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate?
The canonical SMILES for [2-[2-bis(2,4-ditert-butylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate is COc1cc(-c2cc(OC)cc(C(C)(C)C)c2OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of [2-[2-bis(2,4-ditert-butylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate?
The InChIKey is SHMVTYWKNQDXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H79O8P/c1-49(2,3)34-24-26-44(40(28-34)51(7,8)9)61-64(62-45-27-25-35(50(4,5)6)29-41(45)52(10,11)12)63-47-39(31-37(58-23)33-43(47)54(16,17)18)38-30-36(57-22)32-42(53(13,14)15)46(38)59-48(56)60-55(19,20)21/h24-33H,1-23H3.
What are the key properties of [2-[2-bis(2,4-ditert-butylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate?
[2-[2-bis(2,4-ditert-butylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate has a molecular weight of 899.20 g/mol, XLogP of 16.23, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-bis(2,4-ditert-butylphenoxy)phosphanyloxy-3-tert-butyl-5-methoxyphenyl]-6-tert-butyl-4-methoxyphenyl] tert-butyl carbonate is sourced from PubChem (CID 118527861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).