disodium;[(2,6-ditert-butyl-4-methylphenoxy)-oxidophosphoryl] (2,6-ditert-butyl-4-methylphenyl) phosphate

C30H46Na2O7P2 — CID 101137761

IUPACdisodium;[(2,6-ditert-butyl-4-methylphenoxy)-oxidophosphoryl] (2,6-ditert-butyl-4-methylphenyl) phosphate
SMILESCc1cc(C(C)(C)C)c(OP(=O)([O-])OP(=O)([O-])Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)c(C(C)(C)C)c1.[Na+].[Na+]
InChIInChI=1S/C30H48O7P2.2Na/c1-19-15-21(27(3,4)5)25(22(16-19)28(6,7)8)35-38(31,32)37-39(33,34)36-26-23(29(9,10)11)17-20(2)18-24(26)30(12,13)14;;/h15-18H,1-14H3,(H,31,32)(H,33,34);;/q;2*+1/p-2
InChIKeyRLQSNFSMEJWDPR-UHFFFAOYSA-L
MW626.62 g/mol
LogP1.91
Rot. Bonds6

About disodium;[(2,6-ditert-butyl-4-methylphenoxy)-oxidophosphoryl] (2,6-ditert-butyl-4-methylphenyl) phosphate

disodium;[(2,6-ditert-butyl-4-methylphenoxy)-oxidophosphoryl] (2,6-ditert-butyl-4-methylphenyl) phosphate (PubChem CID 101137761) has the molecular formula C30H46Na2O7P2 and a molecular weight of 626.62 g/mol. Its IUPAC name is disodium;[(2,6-ditert-butyl-4-methylphenoxy)-oxidophosphoryl] (2,6-ditert-butyl-4-methylphenyl) phosphate.

Molecular Properties

Compound Namedisodium;[(2,6-ditert-butyl-4-methylphenoxy)-oxidophosphoryl] (2,6-ditert-butyl-4-methylphenyl) phosphate
PubChem CID101137761
Molecular FormulaC30H46Na2O7P2
Molecular Weight626.62 g/mol
Exact Mass626.25
IUPAC Namedisodium;[(2,6-ditert-butyl-4-methylphenoxy)-oxidophosphoryl] (2,6-ditert-butyl-4-methylphenyl) phosphate
SMILESCc1cc(C(C)(C)C)c(OP(=O)([O-])OP(=O)([O-])Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)c(C(C)(C)C)c1.[Na+].[Na+]
InChIInChI=1S/C30H48O7P2.2Na/c1-19-15-21(27(3,4)5)25(22(16-19)28(6,7)8)35-38(31,32)37-39(33,34)36-26-23(29(9,10)11)17-20(2)18-24(26)30(12,13)14;;/h15-18H,1-14H3,(H,31,32)(H,33,34);;/q;2*+1/p-2
InChIKeyRLQSNFSMEJWDPR-UHFFFAOYSA-L
XLogP1.91
TPSA107.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.62
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene
CID 20731092
(2,4,6-tritert-butylphenyl) dihydrogen phosphate
CID 66794028
bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate
CID 10578045
(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
(2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate
CID 91693698
calcium bis(2,6-ditert-butyl-4-methylphenolate)
CID 162348693
chloro-(2,6-ditert-butyl-4-methylphenoxy)-dimethylsilane
CID 13254327
1,3-ditert-butyl-2,5-dimethylbenzene;ethane
CID 158807348
bis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane
CID 22607035
(2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate
CID 135079805
(2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid
CID 174565442
sodium bis(2,4-ditert-butylphenoxy) phosphate
CID 141264993

Frequently Asked Questions

What is the IUPAC name of disodium;[(2,6-ditert-butyl-4-methylphenoxy)-oxidophosphoryl] (2,6-ditert-butyl-4-methylphenyl) phosphate?
The IUPAC name of disodium;[(2,6-ditert-butyl-4-methylphenoxy)-oxidophosphoryl] (2,6-ditert-butyl-4-methylphenyl) phosphate (CID 101137761) is disodium;[(2,6-ditert-butyl-4-methylphenoxy)-oxidophosphoryl] (2,6-ditert-butyl-4-methylphenyl) phosphate.
What is the SMILES notation for disodium;[(2,6-ditert-butyl-4-methylphenoxy)-oxidophosphoryl] (2,6-ditert-butyl-4-methylphenyl) phosphate?
The canonical SMILES for disodium;[(2,6-ditert-butyl-4-methylphenoxy)-oxidophosphoryl] (2,6-ditert-butyl-4-methylphenyl) phosphate is Cc1cc(C(C)(C)C)c(OP(=O)([O-])OP(=O)([O-])Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)c(C(C)(C)C)c1.[Na+].[Na+].
What is the InChIKey of disodium;[(2,6-ditert-butyl-4-methylphenoxy)-oxidophosphoryl] (2,6-ditert-butyl-4-methylphenyl) phosphate?
The InChIKey is RLQSNFSMEJWDPR-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H48O7P2.2Na/c1-19-15-21(27(3,4)5)25(22(16-19)28(6,7)8)35-38(31,32)37-39(33,34)36-26-23(29(9,10)11)17-20(2)18-24(26)30(12,13)14;;/h15-18H,1-14H3,(H,31,32)(H,33,34);;/q;2*+1/p-2.
What are the key properties of disodium;[(2,6-ditert-butyl-4-methylphenoxy)-oxidophosphoryl] (2,6-ditert-butyl-4-methylphenyl) phosphate?
disodium;[(2,6-ditert-butyl-4-methylphenoxy)-oxidophosphoryl] (2,6-ditert-butyl-4-methylphenyl) phosphate has a molecular weight of 626.62 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2,6-ditert-butyl-4-methylphenoxy)-oxidophosphoryl] (2,6-ditert-butyl-4-methylphenyl) phosphate is sourced from PubChem (CID 101137761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).