CID 10963695

C46H37FeP3+2 — CID 10963695

IUPAC—
SMILES[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[CH]1[CH][C](P(c2ccccc2)c2ccccc2)[CH][C]1P(c1ccccc1)c1ccccc1.[Fe+2]
InChIInChI=1S/C29H23P2.C17H14P.Fe/c1-5-13-24(14-6-1)30(25-15-7-2-8-16-25)28-21-22-29(23-28)31(26-17-9-3-10-18-26)27-19-11-4-12-20-27;1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h1-23H;1-14H;/q;;+2
InChIKeyRIHRKPSYAAEKGX-UHFFFAOYSA-N
MW738.57 g/mol
LogP9.42
Rot. Bonds9

About CID 10963695

CID 10963695 (PubChem CID 10963695) has the molecular formula C46H37FeP3+2 and a molecular weight of 738.57 g/mol.

Molecular Properties

Compound NameCID 10963695
PubChem CID10963695
Molecular FormulaC46H37FeP3+2
Molecular Weight738.57 g/mol
Exact Mass738.14
IUPAC Name—
SMILES[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[CH]1[CH][C](P(c2ccccc2)c2ccccc2)[CH][C]1P(c1ccccc1)c1ccccc1.[Fe+2]
InChIInChI=1S/C29H23P2.C17H14P.Fe/c1-5-13-24(14-6-1)30(25-15-7-2-8-16-25)28-21-22-29(23-28)31(26-17-9-3-10-18-26)27-19-11-4-12-20-27;1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h1-23H;1-14H;/q;;+2
InChIKeyRIHRKPSYAAEKGX-UHFFFAOYSA-N
XLogP9.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.57
LogP ≤ 59.42
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'}

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Related Compounds

CID 11377421
CID 11377421
(1,1'-Bis(diphenylphosphino)ferrocene)tetracarbonyltungsten
CID 90474633
CID 45379131
CID 45379131
CID 11040480
CID 11040480
CID 134902805
CID 134902805
CID 11607656
CID 11607656
CID 62706137
CID 62706137
CID 10959964
CID 10959964
CID 16680633
CID 16680633
CID 135082204
CID 135082204
triphenylphosphane
CID 139056248
CID 11278244
CID 11278244

Frequently Asked Questions

What is the IUPAC name of CID 10963695?
The IUPAC name of CID 10963695 (CID 10963695) is not available.
What is the SMILES notation for CID 10963695?
The canonical SMILES for CID 10963695 is [CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[CH]1[CH][C](P(c2ccccc2)c2ccccc2)[CH][C]1P(c1ccccc1)c1ccccc1.[Fe+2].
What is the InChIKey of CID 10963695?
The InChIKey is RIHRKPSYAAEKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23P2.C17H14P.Fe/c1-5-13-24(14-6-1)30(25-15-7-2-8-16-25)28-21-22-29(23-28)31(26-17-9-3-10-18-26)27-19-11-4-12-20-27;1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h1-23H;1-14H;/q;;+2.
What are the key properties of CID 10963695?
CID 10963695 has a molecular weight of 738.57 g/mol, XLogP of 9.42, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10963695 is sourced from PubChem (CID 10963695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).