CID 10556935

C44H45FeN2O3P+2 — CID 10556935

IUPAC—
SMILESCCC(=O)C[C@@H]1CC(C(=O)OC)=C2Nc3ccccc3[C@@]23CCN([C@H](C)[C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)[C@@H]13.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C39H40N2O3P.C5H5.Fe/c1-4-28(42)24-27-25-32(38(43)44-3)36-39(33-19-11-12-20-34(33)40-36)22-23-41(37(27)39)26(2)31-18-13-21-35(31)45(29-14-7-5-8-15-29)30-16-9-6-10-17-30;1-2-4-5-3-1;/h5-21,26-27,37,40H,4,22-25H2,1-3H3;1-5H;/q;;+2/t26-,27-,37+,39+;;/m1../s1
InChIKeyPIBXHOHTHIZBQJ-BCSVZQSKSA-N
MW736.67 g/mol
LogP7.51
Rot. Bonds9

About CID 10556935

CID 10556935 (PubChem CID 10556935) has the molecular formula C44H45FeN2O3P+2 and a molecular weight of 736.67 g/mol.

Molecular Properties

Compound NameCID 10556935
PubChem CID10556935
Molecular FormulaC44H45FeN2O3P+2
Molecular Weight736.67 g/mol
Exact Mass736.25
IUPAC Name—
SMILESCCC(=O)C[C@@H]1CC(C(=O)OC)=C2Nc3ccccc3[C@@]23CCN([C@H](C)[C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)[C@@H]13.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C39H40N2O3P.C5H5.Fe/c1-4-28(42)24-27-25-32(38(43)44-3)36-39(33-19-11-12-20-34(33)40-36)22-23-41(37(27)39)26(2)31-18-13-21-35(31)45(29-14-7-5-8-15-29)30-16-9-6-10-17-30;1-2-4-5-3-1;/h5-21,26-27,37,40H,4,22-25H2,1-3H3;1-5H;/q;;+2/t26-,27-,37+,39+;;/m1../s1
InChIKeyPIBXHOHTHIZBQJ-BCSVZQSKSA-N
XLogP7.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.67
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Einecs 261-764-0
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Frequently Asked Questions

What is the IUPAC name of CID 10556935?
The IUPAC name of CID 10556935 (CID 10556935) is not available.
What is the SMILES notation for CID 10556935?
The canonical SMILES for CID 10556935 is CCC(=O)C[C@@H]1CC(C(=O)OC)=C2Nc3ccccc3[C@@]23CCN([C@H](C)[C]2[CH][CH][CH][C]2P(c2ccccc2)c2ccccc2)[C@@H]13.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10556935?
The InChIKey is PIBXHOHTHIZBQJ-BCSVZQSKSA-N. The full InChI is InChI=1S/C39H40N2O3P.C5H5.Fe/c1-4-28(42)24-27-25-32(38(43)44-3)36-39(33-19-11-12-20-34(33)40-36)22-23-41(37(27)39)26(2)31-18-13-21-35(31)45(29-14-7-5-8-15-29)30-16-9-6-10-17-30;1-2-4-5-3-1;/h5-21,26-27,37,40H,4,22-25H2,1-3H3;1-5H;/q;;+2/t26-,27-,37+,39+;;/m1../s1.
What are the key properties of CID 10556935?
CID 10556935 has a molecular weight of 736.67 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10556935 is sourced from PubChem (CID 10556935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).