sodium;[2-tert-butyl-6-[1-(3-tert-butyl-2-phosphonooxy-5-propan-2-ylphenyl)ethyl]-4-propan-2-ylphenyl] dihydrogen phosphate;hydride

C28H45NaO8P2 — CID 173132945

IUPACsodium;[2-tert-butyl-6-[1-(3-tert-butyl-2-phosphonooxy-5-propan-2-ylphenyl)ethyl]-4-propan-2-ylphenyl] dihydrogen phosphate;hydride
SMILESCC(C)c1cc(C(C)c2cc(C(C)C)cc(C(C)(C)C)c2OP(=O)(O)O)c(OP(=O)(O)O)c(C(C)(C)C)c1.[H-].[Na+]
InChIInChI=1S/C28H44O8P2.Na.H/c1-16(2)19-12-21(25(35-37(29,30)31)23(14-19)27(6,7)8)18(5)22-13-20(17(3)4)15-24(28(9,10)11)26(22)36-38(32,33)34;;/h12-18H,1-11H3,(H2,29,30,31)(H2,32,33,34);;/q;+1;-1
InChIKeyLOSVKVXORDUNQX-UHFFFAOYSA-N
MW594.60 g/mol
LogP4.74
Rot. Bonds8

About sodium;[2-tert-butyl-6-[1-(3-tert-butyl-2-phosphonooxy-5-propan-2-ylphenyl)ethyl]-4-propan-2-ylphenyl] dihydrogen phosphate;hydride

sodium;[2-tert-butyl-6-[1-(3-tert-butyl-2-phosphonooxy-5-propan-2-ylphenyl)ethyl]-4-propan-2-ylphenyl] dihydrogen phosphate;hydride (PubChem CID 173132945) has the molecular formula C28H45NaO8P2 and a molecular weight of 594.60 g/mol. Its IUPAC name is sodium;[2-tert-butyl-6-[1-(3-tert-butyl-2-phosphonooxy-5-propan-2-ylphenyl)ethyl]-4-propan-2-ylphenyl] dihydrogen phosphate;hydride.

Molecular Properties

Compound Namesodium;[2-tert-butyl-6-[1-(3-tert-butyl-2-phosphonooxy-5-propan-2-ylphenyl)ethyl]-4-propan-2-ylphenyl] dihydrogen phosphate;hydride
PubChem CID173132945
Molecular FormulaC28H45NaO8P2
Molecular Weight594.60 g/mol
Exact Mass594.25
IUPAC Namesodium;[2-tert-butyl-6-[1-(3-tert-butyl-2-phosphonooxy-5-propan-2-ylphenyl)ethyl]-4-propan-2-ylphenyl] dihydrogen phosphate;hydride
SMILESCC(C)c1cc(C(C)c2cc(C(C)C)cc(C(C)(C)C)c2OP(=O)(O)O)c(OP(=O)(O)O)c(C(C)(C)C)c1.[H-].[Na+]
InChIInChI=1S/C28H44O8P2.Na.H/c1-16(2)19-12-21(25(35-37(29,30)31)23(14-19)27(6,7)8)18(5)22-13-20(17(3)4)15-24(28(9,10)11)26(22)36-38(32,33)34;;/h12-18H,1-11H3,(H2,29,30,31)(H2,32,33,34);;/q;+1;-1
InChIKeyLOSVKVXORDUNQX-UHFFFAOYSA-N
XLogP4.74
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.60
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium;[2-tert-butyl-6-[1-(3-tert-butyl-2-phosphonooxy-5-propan-2-ylphenyl)ethyl]-4-propan-2-ylphenyl] dihydrogen phosphate;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,4,6-tritert-butylphenyl) dihydrogen phosphate
CID 66794028
(2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid
CID 174565442
sodium;hydride;(4-propan-2-ylphenyl) dihydrogen phosphate
CID 174297750
alumane;[2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate
CID 173022939
[4-amino-2,6-di(propan-2-yl)phenyl] dihydrogen phosphate
CID 139198056
[2-tert-butyl-6-[(3-tert-butyl-5-chloro-2-hydroxyphenyl)methyl]-4-chlorophenyl] dihydrogen phosphate
CID 23466418
bis(2,6-dibenzhydryl-4-propan-2-ylphenyl) hydrogen phosphate;dihydrate
CID 139189158
lithium;bis(2,4-ditert-butylphenyl)methyl dihydrogen phosphate;hydride
CID 173031664
1-(3,5-ditert-butyl-4-ethoxyphenyl)ethanol
CID 82265791
(2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate
CID 172684723
(3,6-ditert-butylnaphthalen-2-yl) dihydrogen phosphate
CID 162260260
magnesium;hydride;phosphono bis(4-propan-2-ylphenyl) phosphate
CID 173440052

Frequently Asked Questions

What is the IUPAC name of sodium;[2-tert-butyl-6-[1-(3-tert-butyl-2-phosphonooxy-5-propan-2-ylphenyl)ethyl]-4-propan-2-ylphenyl] dihydrogen phosphate;hydride?
The IUPAC name of sodium;[2-tert-butyl-6-[1-(3-tert-butyl-2-phosphonooxy-5-propan-2-ylphenyl)ethyl]-4-propan-2-ylphenyl] dihydrogen phosphate;hydride (CID 173132945) is sodium;[2-tert-butyl-6-[1-(3-tert-butyl-2-phosphonooxy-5-propan-2-ylphenyl)ethyl]-4-propan-2-ylphenyl] dihydrogen phosphate;hydride.
What is the SMILES notation for sodium;[2-tert-butyl-6-[1-(3-tert-butyl-2-phosphonooxy-5-propan-2-ylphenyl)ethyl]-4-propan-2-ylphenyl] dihydrogen phosphate;hydride?
The canonical SMILES for sodium;[2-tert-butyl-6-[1-(3-tert-butyl-2-phosphonooxy-5-propan-2-ylphenyl)ethyl]-4-propan-2-ylphenyl] dihydrogen phosphate;hydride is CC(C)c1cc(C(C)c2cc(C(C)C)cc(C(C)(C)C)c2OP(=O)(O)O)c(OP(=O)(O)O)c(C(C)(C)C)c1.[H-].[Na+].
What is the InChIKey of sodium;[2-tert-butyl-6-[1-(3-tert-butyl-2-phosphonooxy-5-propan-2-ylphenyl)ethyl]-4-propan-2-ylphenyl] dihydrogen phosphate;hydride?
The InChIKey is LOSVKVXORDUNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O8P2.Na.H/c1-16(2)19-12-21(25(35-37(29,30)31)23(14-19)27(6,7)8)18(5)22-13-20(17(3)4)15-24(28(9,10)11)26(22)36-38(32,33)34;;/h12-18H,1-11H3,(H2,29,30,31)(H2,32,33,34);;/q;+1;-1.
What are the key properties of sodium;[2-tert-butyl-6-[1-(3-tert-butyl-2-phosphonooxy-5-propan-2-ylphenyl)ethyl]-4-propan-2-ylphenyl] dihydrogen phosphate;hydride?
sodium;[2-tert-butyl-6-[1-(3-tert-butyl-2-phosphonooxy-5-propan-2-ylphenyl)ethyl]-4-propan-2-ylphenyl] dihydrogen phosphate;hydride has a molecular weight of 594.60 g/mol, XLogP of 4.74, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[2-tert-butyl-6-[1-(3-tert-butyl-2-phosphonooxy-5-propan-2-ylphenyl)ethyl]-4-propan-2-ylphenyl] dihydrogen phosphate;hydride is sourced from PubChem (CID 173132945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).