sodium [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) phosphate

C29H42NaO4P — CID 158188636

IUPACsodium [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) phosphate
SMILESC=CC(C)(C)c1ccc(OP(=O)([O-])Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.[Na+]
InChIInChI=1S/C29H43O4P.Na/c1-13-29(11,12)21-15-17-25(23(19-21)28(8,9)10)33-34(30,31)32-24-16-14-20(26(2,3)4)18-22(24)27(5,6)7;/h13-19H,1H2,2-12H3,(H,30,31);/q;+1/p-1
InChIKeyBSHDTTIHTJZTOF-UHFFFAOYSA-M
MW508.62 g/mol
LogP4.97
Rot. Bonds6

About sodium [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) phosphate

sodium [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) phosphate (PubChem CID 158188636) has the molecular formula C29H42NaO4P and a molecular weight of 508.62 g/mol. Its IUPAC name is sodium [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) phosphate.

Molecular Properties

Compound Namesodium [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) phosphate
PubChem CID158188636
Molecular FormulaC29H42NaO4P
Molecular Weight508.62 g/mol
Exact Mass508.27
IUPAC Namesodium [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) phosphate
SMILESC=CC(C)(C)c1ccc(OP(=O)([O-])Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.[Na+]
InChIInChI=1S/C29H43O4P.Na/c1-13-29(11,12)21-15-17-25(23(19-21)28(8,9)10)33-34(30,31)32-24-16-14-20(26(2,3)4)18-22(24)27(5,6)7;/h13-19H,1H2,2-12H3,(H,30,31);/q;+1/p-1
InChIKeyBSHDTTIHTJZTOF-UHFFFAOYSA-M
XLogP4.97
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate
CID 141015068
sodium bis(2,4-ditert-butylphenoxy) phosphate
CID 141264993
(2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate
CID 172684723
bis(2,4-ditert-butylphenyl) sulfanyl phosphate
CID 173040283
tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane
CID 175673047
bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate
CID 158310667
2-methoxy-5-(2-methylbut-3-en-2-yl)benzaldehyde
CID 11333181
(2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159327100
(2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate
CID 140989157
bis(2,4-ditert-butylphenyl) octyl phosphate
CID 159721323
2,4-ditert-butyl-1-(trifluoromethoxy)benzene
CID 164683677
(2,4-ditert-butylphenoxy)-dimethylphosphane
CID 19091733

Frequently Asked Questions

What is the IUPAC name of sodium [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) phosphate?
The IUPAC name of sodium [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) phosphate (CID 158188636) is sodium [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) phosphate.
What is the SMILES notation for sodium [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) phosphate?
The canonical SMILES for sodium [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) phosphate is C=CC(C)(C)c1ccc(OP(=O)([O-])Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.[Na+].
What is the InChIKey of sodium [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) phosphate?
The InChIKey is BSHDTTIHTJZTOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H43O4P.Na/c1-13-29(11,12)21-15-17-25(23(19-21)28(8,9)10)33-34(30,31)32-24-16-14-20(26(2,3)4)18-22(24)27(5,6)7;/h13-19H,1H2,2-12H3,(H,30,31);/q;+1/p-1.
What are the key properties of sodium [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) phosphate?
sodium [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) phosphate has a molecular weight of 508.62 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) phosphate is sourced from PubChem (CID 158188636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).