CID 134899588

C38H32FeO4P2 — CID 134899588

IUPAC—
SMILESCOC(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.COC(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.[Fe]
InChIInChI=1S/2C19H16O2P.Fe/c2*1-21-19(20)17-13-8-14-18(17)22(15-9-4-2-5-10-15)16-11-6-3-7-12-16;/h2*2-14H,1H3;
InChIKeyVYGRXVFYRHNGIW-UHFFFAOYSA-N
MW670.46 g/mol
LogP6.05
Rot. Bonds8

About CID 134899588

CID 134899588 (PubChem CID 134899588) has the molecular formula C38H32FeO4P2 and a molecular weight of 670.46 g/mol.

Molecular Properties

Compound NameCID 134899588
PubChem CID134899588
Molecular FormulaC38H32FeO4P2
Molecular Weight670.46 g/mol
Exact Mass670.11
IUPAC Name—
SMILESCOC(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.COC(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.[Fe]
InChIInChI=1S/2C19H16O2P.Fe/c2*1-21-19(20)17-13-8-14-18(17)22(15-9-4-2-5-10-15)16-11-6-3-7-12-16;/h2*2-14H,1H3;
InChIKeyVYGRXVFYRHNGIW-UHFFFAOYSA-N
XLogP6.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.46
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 134899588?
The IUPAC name of CID 134899588 (CID 134899588) is not available.
What is the SMILES notation for CID 134899588?
The canonical SMILES for CID 134899588 is COC(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.COC(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.[Fe].
What is the InChIKey of CID 134899588?
The InChIKey is VYGRXVFYRHNGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16O2P.Fe/c2*1-21-19(20)17-13-8-14-18(17)22(15-9-4-2-5-10-15)16-11-6-3-7-12-16;/h2*2-14H,1H3;.
What are the key properties of CID 134899588?
CID 134899588 has a molecular weight of 670.46 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134899588 is sourced from PubChem (CID 134899588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).