CID 11239431

C42H44FeO2P2+2 — CID 11239431

IUPAC—
SMILESCOC(C)(C)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.COC(C)(C)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.[Fe+2]
InChIInChI=1S/2C21H22OP.Fe/c2*1-21(2,22-3)19-15-10-16-20(19)23(17-11-6-4-7-12-17)18-13-8-5-9-14-18;/h2*4-16H,1-3H3;/q;;+2
InChIKeyYLOTWVVYFICZJO-UHFFFAOYSA-N
MW698.61 g/mol
LogP8.55
Rot. Bonds10

About CID 11239431

CID 11239431 (PubChem CID 11239431) has the molecular formula C42H44FeO2P2+2 and a molecular weight of 698.61 g/mol.

Molecular Properties

Compound NameCID 11239431
PubChem CID11239431
Molecular FormulaC42H44FeO2P2+2
Molecular Weight698.61 g/mol
Exact Mass698.22
IUPAC Name—
SMILESCOC(C)(C)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.COC(C)(C)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.[Fe+2]
InChIInChI=1S/2C21H22OP.Fe/c2*1-21(2,22-3)19-15-10-16-20(19)23(17-11-6-4-7-12-17)18-13-8-5-9-14-18;/h2*4-16H,1-3H3;/q;;+2
InChIKeyYLOTWVVYFICZJO-UHFFFAOYSA-N
XLogP8.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.61
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 11239431?
The IUPAC name of CID 11239431 (CID 11239431) is not available.
What is the SMILES notation for CID 11239431?
The canonical SMILES for CID 11239431 is COC(C)(C)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.COC(C)(C)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.[Fe+2].
What is the InChIKey of CID 11239431?
The InChIKey is YLOTWVVYFICZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H22OP.Fe/c2*1-21(2,22-3)19-15-10-16-20(19)23(17-11-6-4-7-12-17)18-13-8-5-9-14-18;/h2*4-16H,1-3H3;/q;;+2.
What are the key properties of CID 11239431?
CID 11239431 has a molecular weight of 698.61 g/mol, XLogP of 8.55, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11239431 is sourced from PubChem (CID 11239431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).