2-tert-butyl-1-[(2-tert-butyl-4-methylphenoxy)-(2-tert-butyl-4-methylphenyl)phosphoryl]oxy-4-methylbenzene

C33H45O3P — CID 139894478

IUPAC2-tert-butyl-1-[(2-tert-butyl-4-methylphenoxy)-(2-tert-butyl-4-methylphenyl)phosphoryl]oxy-4-methylbenzene
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2C(C)(C)C)c2ccc(C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C33H45O3P/c1-22-13-16-28(25(19-22)31(4,5)6)35-37(34,30-18-15-24(3)21-27(30)33(10,11)12)36-29-17-14-23(2)20-26(29)32(7,8)9/h13-21H,1-12H3
InChIKeyDGGFCSMIRYWWNF-UHFFFAOYSA-N
MW520.69 g/mol
LogP9.48
Rot. Bonds5

About 2-tert-butyl-1-[(2-tert-butyl-4-methylphenoxy)-(2-tert-butyl-4-methylphenyl)phosphoryl]oxy-4-methylbenzene

2-tert-butyl-1-[(2-tert-butyl-4-methylphenoxy)-(2-tert-butyl-4-methylphenyl)phosphoryl]oxy-4-methylbenzene (PubChem CID 139894478) has the molecular formula C33H45O3P and a molecular weight of 520.69 g/mol. Its IUPAC name is 2-tert-butyl-1-[(2-tert-butyl-4-methylphenoxy)-(2-tert-butyl-4-methylphenyl)phosphoryl]oxy-4-methylbenzene.

Molecular Properties

Compound Name2-tert-butyl-1-[(2-tert-butyl-4-methylphenoxy)-(2-tert-butyl-4-methylphenyl)phosphoryl]oxy-4-methylbenzene
PubChem CID139894478
Molecular FormulaC33H45O3P
Molecular Weight520.69 g/mol
Exact Mass520.31
IUPAC Name2-tert-butyl-1-[(2-tert-butyl-4-methylphenoxy)-(2-tert-butyl-4-methylphenyl)phosphoryl]oxy-4-methylbenzene
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2C(C)(C)C)c2ccc(C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C33H45O3P/c1-22-13-16-28(25(19-22)31(4,5)6)35-37(34,30-18-15-24(3)21-27(30)33(10,11)12)36-29-17-14-23(2)20-26(29)32(7,8)9/h13-21H,1-12H3
InChIKeyDGGFCSMIRYWWNF-UHFFFAOYSA-N
XLogP9.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.69
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-tert-butyl-4-methylphenyl) dihydrogen phosphite
CID 19741799
4-(2-tert-butyl-4-methylphenoxy)piperidine;hydrochloride
CID 56830922
(2-tert-butyl-4-methylphenyl) 2-methylprop-2-enoate
CID 19934094
(2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate
CID 172684723
(2-tert-butyl-4-methylphenyl) 2-methoxyacetate
CID 19184240
2-(2-tert-butyl-4-methylphenoxy)propanoyl chloride
CID 82042146
3-(2-tert-butyl-4-methylphenoxy)-N-methylcyclobutan-1-amine
CID 66357148
bis(2,4-ditert-butylphenyl) sulfanyl phosphate
CID 173040283
2-tert-butyl-1-methoxy-4-methylbenzene;1,3-ditert-butyl-2-methoxybenzene
CID 143390166
2-(2-tert-butyl-4-methylphenoxy)-N,2-dimethylpropan-1-amine
CID 55063375
CID 174376372
CID 174376372
5-(2-tert-butyl-4-methylphenoxy)pyrazin-2-amine
CID 80664283

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[(2-tert-butyl-4-methylphenoxy)-(2-tert-butyl-4-methylphenyl)phosphoryl]oxy-4-methylbenzene?
The IUPAC name of 2-tert-butyl-1-[(2-tert-butyl-4-methylphenoxy)-(2-tert-butyl-4-methylphenyl)phosphoryl]oxy-4-methylbenzene (CID 139894478) is 2-tert-butyl-1-[(2-tert-butyl-4-methylphenoxy)-(2-tert-butyl-4-methylphenyl)phosphoryl]oxy-4-methylbenzene.
What is the SMILES notation for 2-tert-butyl-1-[(2-tert-butyl-4-methylphenoxy)-(2-tert-butyl-4-methylphenyl)phosphoryl]oxy-4-methylbenzene?
The canonical SMILES for 2-tert-butyl-1-[(2-tert-butyl-4-methylphenoxy)-(2-tert-butyl-4-methylphenyl)phosphoryl]oxy-4-methylbenzene is Cc1ccc(OP(=O)(Oc2ccc(C)cc2C(C)(C)C)c2ccc(C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-1-[(2-tert-butyl-4-methylphenoxy)-(2-tert-butyl-4-methylphenyl)phosphoryl]oxy-4-methylbenzene?
The InChIKey is DGGFCSMIRYWWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45O3P/c1-22-13-16-28(25(19-22)31(4,5)6)35-37(34,30-18-15-24(3)21-27(30)33(10,11)12)36-29-17-14-23(2)20-26(29)32(7,8)9/h13-21H,1-12H3.
What are the key properties of 2-tert-butyl-1-[(2-tert-butyl-4-methylphenoxy)-(2-tert-butyl-4-methylphenyl)phosphoryl]oxy-4-methylbenzene?
2-tert-butyl-1-[(2-tert-butyl-4-methylphenoxy)-(2-tert-butyl-4-methylphenyl)phosphoryl]oxy-4-methylbenzene has a molecular weight of 520.69 g/mol, XLogP of 9.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[(2-tert-butyl-4-methylphenoxy)-(2-tert-butyl-4-methylphenyl)phosphoryl]oxy-4-methylbenzene is sourced from PubChem (CID 139894478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).