CID 134923196

C37H43FeO3P — CID 134923196

IUPAC—
SMILESC=C([C@H](OC(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)[C@H](CC=O)C(C)(C)C)C(C)(C)C.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C32H38O3P.C5H5.Fe/c1-23(31(2,3)4)29(27(21-22-33)32(5,6)7)35-30(34)26-19-14-20-28(26)36(24-15-10-8-11-16-24)25-17-12-9-13-18-25;1-2-4-5-3-1;/h8-20,22,27,29H,1,21H2,2-7H3;1-5H;/t27-,29-;;/m0../s1
InChIKeyZSEHFPRWTCSOST-XJZDMYKTSA-N
MW622.57 g/mol
LogP7.64
Rot. Bonds9

About CID 134923196

CID 134923196 (PubChem CID 134923196) has the molecular formula C37H43FeO3P and a molecular weight of 622.57 g/mol.

Molecular Properties

Compound NameCID 134923196
PubChem CID134923196
Molecular FormulaC37H43FeO3P
Molecular Weight622.57 g/mol
Exact Mass622.23
IUPAC Name—
SMILESC=C([C@H](OC(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)[C@H](CC=O)C(C)(C)C)C(C)(C)C.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C32H38O3P.C5H5.Fe/c1-23(31(2,3)4)29(27(21-22-33)32(5,6)7)35-30(34)26-19-14-20-28(26)36(24-15-10-8-11-16-24)25-17-12-9-13-18-25;1-2-4-5-3-1;/h8-20,22,27,29H,1,21H2,2-7H3;1-5H;/t27-,29-;;/m0../s1
InChIKeyZSEHFPRWTCSOST-XJZDMYKTSA-N
XLogP7.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.57
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134923196?
The IUPAC name of CID 134923196 (CID 134923196) is not available.
What is the SMILES notation for CID 134923196?
The canonical SMILES for CID 134923196 is C=C([C@H](OC(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)[C@H](CC=O)C(C)(C)C)C(C)(C)C.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 134923196?
The InChIKey is ZSEHFPRWTCSOST-XJZDMYKTSA-N. The full InChI is InChI=1S/C32H38O3P.C5H5.Fe/c1-23(31(2,3)4)29(27(21-22-33)32(5,6)7)35-30(34)26-19-14-20-28(26)36(24-15-10-8-11-16-24)25-17-12-9-13-18-25;1-2-4-5-3-1;/h8-20,22,27,29H,1,21H2,2-7H3;1-5H;/t27-,29-;;/m0../s1.
What are the key properties of CID 134923196?
CID 134923196 has a molecular weight of 622.57 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134923196 is sourced from PubChem (CID 134923196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).