CID 90477763

C30H36FeP2 — CID 90477763

IUPAC—
SMILESCC(C)(C)P([C]1[CH][CH][CH][CH]1)C(C)(C)C.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe]
InChIInChI=1S/C17H14P.C13H22P.Fe/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;/h1-14H;7-10H,1-6H3;
InChIKeyGQIMIFFIUZZVMJ-UHFFFAOYSA-N
MW514.41 g/mol
LogP7.91
Rot. Bonds4

About CID 90477763

CID 90477763 (PubChem CID 90477763) has the molecular formula C30H36FeP2 and a molecular weight of 514.41 g/mol.

Molecular Properties

Compound NameCID 90477763
PubChem CID90477763
Molecular FormulaC30H36FeP2
Molecular Weight514.41 g/mol
Exact Mass514.16
IUPAC Name—
SMILESCC(C)(C)P([C]1[CH][CH][CH][CH]1)C(C)(C)C.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe]
InChIInChI=1S/C17H14P.C13H22P.Fe/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;/h1-14H;7-10H,1-6H3;
InChIKeyGQIMIFFIUZZVMJ-UHFFFAOYSA-N
XLogP7.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 90477763 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 90477763?
The IUPAC name of CID 90477763 (CID 90477763) is not available.
What is the SMILES notation for CID 90477763?
The canonical SMILES for CID 90477763 is CC(C)(C)P([C]1[CH][CH][CH][CH]1)C(C)(C)C.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe].
What is the InChIKey of CID 90477763?
The InChIKey is GQIMIFFIUZZVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14P.C13H22P.Fe/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;/h1-14H;7-10H,1-6H3;.
What are the key properties of CID 90477763?
CID 90477763 has a molecular weight of 514.41 g/mol, XLogP of 7.91, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90477763 is sourced from PubChem (CID 90477763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).