calcium;bis(diphenyl phosphate);4-pyridin-4-ylpyridine

C34H28CaN2O8P2 — CID 139159168

IUPACcalcium;bis(diphenyl phosphate);4-pyridin-4-ylpyridine
SMILESO=P([O-])(Oc1ccccc1)Oc1ccccc1.O=P([O-])(Oc1ccccc1)Oc1ccccc1.[Ca+2].c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C12H11O4P.C10H8N2.Ca/c2*13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-5-11-6-2-9(1)10-3-7-12-8-4-10;/h2*1-10H,(H,13,14);1-8H;/q;;;+2/p-2
InChIKeySXBYXOIAYHIMND-UHFFFAOYSA-L
MW694.63 g/mol
LogP6.99
Rot. Bonds9

About calcium;bis(diphenyl phosphate);4-pyridin-4-ylpyridine

calcium;bis(diphenyl phosphate);4-pyridin-4-ylpyridine (PubChem CID 139159168) has the molecular formula C34H28CaN2O8P2 and a molecular weight of 694.63 g/mol. Its IUPAC name is calcium;bis(diphenyl phosphate);4-pyridin-4-ylpyridine.

Molecular Properties

Compound Namecalcium;bis(diphenyl phosphate);4-pyridin-4-ylpyridine
PubChem CID139159168
Molecular FormulaC34H28CaN2O8P2
Molecular Weight694.63 g/mol
Exact Mass694.09
IUPAC Namecalcium;bis(diphenyl phosphate);4-pyridin-4-ylpyridine
SMILESO=P([O-])(Oc1ccccc1)Oc1ccccc1.O=P([O-])(Oc1ccccc1)Oc1ccccc1.[Ca+2].c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C12H11O4P.C10H8N2.Ca/c2*13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-5-11-6-2-9(1)10-3-7-12-8-4-10;/h2*1-10H,(H,13,14);1-8H;/q;;;+2/p-2
InChIKeySXBYXOIAYHIMND-UHFFFAOYSA-L
XLogP6.99
TPSA142.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.63
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium;bis(diphenyl phosphate);4-pyridin-4-ylpyridine?
The IUPAC name of calcium;bis(diphenyl phosphate);4-pyridin-4-ylpyridine (CID 139159168) is calcium;bis(diphenyl phosphate);4-pyridin-4-ylpyridine.
What is the SMILES notation for calcium;bis(diphenyl phosphate);4-pyridin-4-ylpyridine?
The canonical SMILES for calcium;bis(diphenyl phosphate);4-pyridin-4-ylpyridine is O=P([O-])(Oc1ccccc1)Oc1ccccc1.O=P([O-])(Oc1ccccc1)Oc1ccccc1.[Ca+2].c1cc(-c2ccncc2)ccn1.
What is the InChIKey of calcium;bis(diphenyl phosphate);4-pyridin-4-ylpyridine?
The InChIKey is SXBYXOIAYHIMND-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H11O4P.C10H8N2.Ca/c2*13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-5-11-6-2-9(1)10-3-7-12-8-4-10;/h2*1-10H,(H,13,14);1-8H;/q;;;+2/p-2.
What are the key properties of calcium;bis(diphenyl phosphate);4-pyridin-4-ylpyridine?
calcium;bis(diphenyl phosphate);4-pyridin-4-ylpyridine has a molecular weight of 694.63 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(diphenyl phosphate);4-pyridin-4-ylpyridine is sourced from PubChem (CID 139159168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).