sodium bis[3-[1-cyano-3-(4-methylphenyl)-3-oxopropyl]phenyl] phosphate

C34H28N2NaO6P — CID 158814496

IUPACsodium bis[3-[1-cyano-3-(4-methylphenyl)-3-oxopropyl]phenyl] phosphate
SMILESCc1ccc(C(=O)CC(C#N)c2cccc(OP(=O)([O-])Oc3cccc(C(C#N)CC(=O)c4ccc(C)cc4)c3)c2)cc1.[Na+]
InChIInChI=1S/C34H29N2O6P.Na/c1-23-9-13-25(14-10-23)33(37)19-29(21-35)27-5-3-7-31(17-27)41-43(39,40)42-32-8-4-6-28(18-32)30(22-36)20-34(38)26-15-11-24(2)12-16-26;/h3-18,29-30H,19-20H2,1-2H3,(H,39,40);/q;+1/p-1
InChIKeyIVCFGZMZYLEXBO-UHFFFAOYSA-M
MW614.57 g/mol
LogP3.99
Rot. Bonds12

About sodium bis[3-[1-cyano-3-(4-methylphenyl)-3-oxopropyl]phenyl] phosphate

sodium bis[3-[1-cyano-3-(4-methylphenyl)-3-oxopropyl]phenyl] phosphate (PubChem CID 158814496) has the molecular formula C34H28N2NaO6P and a molecular weight of 614.57 g/mol. Its IUPAC name is sodium bis[3-[1-cyano-3-(4-methylphenyl)-3-oxopropyl]phenyl] phosphate.

Molecular Properties

Compound Namesodium bis[3-[1-cyano-3-(4-methylphenyl)-3-oxopropyl]phenyl] phosphate
PubChem CID158814496
Molecular FormulaC34H28N2NaO6P
Molecular Weight614.57 g/mol
Exact Mass614.16
IUPAC Namesodium bis[3-[1-cyano-3-(4-methylphenyl)-3-oxopropyl]phenyl] phosphate
SMILESCc1ccc(C(=O)CC(C#N)c2cccc(OP(=O)([O-])Oc3cccc(C(C#N)CC(=O)c4ccc(C)cc4)c3)c2)cc1.[Na+]
InChIInChI=1S/C34H29N2O6P.Na/c1-23-9-13-25(14-10-23)33(37)19-29(21-35)27-5-3-7-31(17-27)41-43(39,40)42-32-8-4-6-28(18-32)30(22-36)20-34(38)26-15-11-24(2)12-16-26;/h3-18,29-30H,19-20H2,1-2H3,(H,39,40);/q;+1/p-1
InChIKeyIVCFGZMZYLEXBO-UHFFFAOYSA-M
XLogP3.99
TPSA140.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.57
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium bis[3-[1-cyano-3-(4-methylphenyl)-3-oxopropyl]phenyl] phosphate?
The IUPAC name of sodium bis[3-[1-cyano-3-(4-methylphenyl)-3-oxopropyl]phenyl] phosphate (CID 158814496) is sodium bis[3-[1-cyano-3-(4-methylphenyl)-3-oxopropyl]phenyl] phosphate.
What is the SMILES notation for sodium bis[3-[1-cyano-3-(4-methylphenyl)-3-oxopropyl]phenyl] phosphate?
The canonical SMILES for sodium bis[3-[1-cyano-3-(4-methylphenyl)-3-oxopropyl]phenyl] phosphate is Cc1ccc(C(=O)CC(C#N)c2cccc(OP(=O)([O-])Oc3cccc(C(C#N)CC(=O)c4ccc(C)cc4)c3)c2)cc1.[Na+].
What is the InChIKey of sodium bis[3-[1-cyano-3-(4-methylphenyl)-3-oxopropyl]phenyl] phosphate?
The InChIKey is IVCFGZMZYLEXBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H29N2O6P.Na/c1-23-9-13-25(14-10-23)33(37)19-29(21-35)27-5-3-7-31(17-27)41-43(39,40)42-32-8-4-6-28(18-32)30(22-36)20-34(38)26-15-11-24(2)12-16-26;/h3-18,29-30H,19-20H2,1-2H3,(H,39,40);/q;+1/p-1.
What are the key properties of sodium bis[3-[1-cyano-3-(4-methylphenyl)-3-oxopropyl]phenyl] phosphate?
sodium bis[3-[1-cyano-3-(4-methylphenyl)-3-oxopropyl]phenyl] phosphate has a molecular weight of 614.57 g/mol, XLogP of 3.99, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium bis[3-[1-cyano-3-(4-methylphenyl)-3-oxopropyl]phenyl] phosphate is sourced from PubChem (CID 158814496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).