CID 15978763

C43H40ClFeNP2Pd+2 — CID 15978763

IUPAC—
SMILESCN(C)Cc1c[c-]ccc1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Cl-].[Fe+2].[Pd+2]
InChIInChI=1S/2C17H14P.C9H12N.ClH.Fe.Pd/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-10(2)8-9-6-4-3-5-7-9;;;/h2*1-14H;3-4,6-7H,8H2,1-2H3;1H;;/q;;-1;;2*+2/p-1
InChIKeyZZOUBGHRKPWRSH-UHFFFAOYSA-M
MW830.47 g/mol
LogP5.51
Rot. Bonds8

About CID 15978763

CID 15978763 (PubChem CID 15978763) has the molecular formula C43H40ClFeNP2Pd+2 and a molecular weight of 830.47 g/mol.

Molecular Properties

Compound NameCID 15978763
PubChem CID15978763
Molecular FormulaC43H40ClFeNP2Pd+2
Molecular Weight830.47 g/mol
Exact Mass829.07
IUPAC Name—
SMILESCN(C)Cc1c[c-]ccc1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Cl-].[Fe+2].[Pd+2]
InChIInChI=1S/2C17H14P.C9H12N.ClH.Fe.Pd/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-10(2)8-9-6-4-3-5-7-9;;;/h2*1-14H;3-4,6-7H,8H2,1-2H3;1H;;/q;;-1;;2*+2/p-1
InChIKeyZZOUBGHRKPWRSH-UHFFFAOYSA-M
XLogP5.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.47
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 15978763?
The IUPAC name of CID 15978763 (CID 15978763) is not available.
What is the SMILES notation for CID 15978763?
The canonical SMILES for CID 15978763 is CN(C)Cc1c[c-]ccc1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Cl-].[Fe+2].[Pd+2].
What is the InChIKey of CID 15978763?
The InChIKey is ZZOUBGHRKPWRSH-UHFFFAOYSA-M. The full InChI is InChI=1S/2C17H14P.C9H12N.ClH.Fe.Pd/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-10(2)8-9-6-4-3-5-7-9;;;/h2*1-14H;3-4,6-7H,8H2,1-2H3;1H;;/q;;-1;;2*+2/p-1.
What are the key properties of CID 15978763?
CID 15978763 has a molecular weight of 830.47 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 15978763 is sourced from PubChem (CID 15978763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).