CID 135046966

C39H34F4FeNP — CID 135046966

IUPAC—
SMILESC[C@H]([C]1[CH][CH][CH][C]1P(c1ccc(F)cc1)c1ccc(F)cc1)N(C)C.Fc1ccc(C([C]2[CH][CH][CH][CH]2)c2ccc(F)cc2)cc1.[Fe]
InChIInChI=1S/C21H21F2NP.C18H13F2.Fe/c1-15(24(2)3)20-5-4-6-21(20)25(18-11-7-16(22)8-12-18)19-13-9-17(23)10-14-19;19-16-9-5-14(6-10-16)18(13-3-1-2-4-13)15-7-11-17(20)12-8-15;/h4-15H,1-3H3;1-12,18H;/t15-;;/m1../s1
InChIKeyWOAMLLDKCOREDZ-QCUBGVIVSA-N
MW679.52 g/mol
LogP8.58
Rot. Bonds8

About CID 135046966

CID 135046966 (PubChem CID 135046966) has the molecular formula C39H34F4FeNP and a molecular weight of 679.52 g/mol.

Molecular Properties

Compound NameCID 135046966
PubChem CID135046966
Molecular FormulaC39H34F4FeNP
Molecular Weight679.52 g/mol
Exact Mass679.17
IUPAC Name—
SMILESC[C@H]([C]1[CH][CH][CH][C]1P(c1ccc(F)cc1)c1ccc(F)cc1)N(C)C.Fc1ccc(C([C]2[CH][CH][CH][CH]2)c2ccc(F)cc2)cc1.[Fe]
InChIInChI=1S/C21H21F2NP.C18H13F2.Fe/c1-15(24(2)3)20-5-4-6-21(20)25(18-11-7-16(22)8-12-18)19-13-9-17(23)10-14-19;19-16-9-5-14(6-10-16)18(13-3-1-2-4-13)15-7-11-17(20)12-8-15;/h4-15H,1-3H3;1-12,18H;/t15-;;/m1../s1
InChIKeyWOAMLLDKCOREDZ-QCUBGVIVSA-N
XLogP8.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.52
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 135046966?
The IUPAC name of CID 135046966 (CID 135046966) is not available.
What is the SMILES notation for CID 135046966?
The canonical SMILES for CID 135046966 is C[C@H]([C]1[CH][CH][CH][C]1P(c1ccc(F)cc1)c1ccc(F)cc1)N(C)C.Fc1ccc(C([C]2[CH][CH][CH][CH]2)c2ccc(F)cc2)cc1.[Fe].
What is the InChIKey of CID 135046966?
The InChIKey is WOAMLLDKCOREDZ-QCUBGVIVSA-N. The full InChI is InChI=1S/C21H21F2NP.C18H13F2.Fe/c1-15(24(2)3)20-5-4-6-21(20)25(18-11-7-16(22)8-12-18)19-13-9-17(23)10-14-19;19-16-9-5-14(6-10-16)18(13-3-1-2-4-13)15-7-11-17(20)12-8-15;/h4-15H,1-3H3;1-12,18H;/t15-;;/m1../s1.
What are the key properties of CID 135046966?
CID 135046966 has a molecular weight of 679.52 g/mol, XLogP of 8.58, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135046966 is sourced from PubChem (CID 135046966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).