CID 46919524

C32H27ClFeNOP+2 — CID 46919524

IUPAC—
SMILESC[C@@H](/N=C1\OCc2cc(Cl)ccc21)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C27H22ClNOP.C5H5.Fe/c1-19(29-27-25-16-15-21(28)17-20(25)18-30-27)24-13-8-14-26(24)31(22-9-4-2-5-10-22)23-11-6-3-7-12-23;1-2-4-5-3-1;/h2-17,19H,18H2,1H3;1-5H;/q;;+2/b29-27-;;/t19-;;/m1../s1
InChIKeyDVFZZMKIZNQPRR-VMVHPGHHSA-N
MW563.85 g/mol
LogP6.89
Rot. Bonds5

About CID 46919524

CID 46919524 (PubChem CID 46919524) has the molecular formula C32H27ClFeNOP+2 and a molecular weight of 563.85 g/mol.

Molecular Properties

Compound NameCID 46919524
PubChem CID46919524
Molecular FormulaC32H27ClFeNOP+2
Molecular Weight563.85 g/mol
Exact Mass563.09
IUPAC Name—
SMILESC[C@@H](/N=C1\OCc2cc(Cl)ccc21)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C27H22ClNOP.C5H5.Fe/c1-19(29-27-25-16-15-21(28)17-20(25)18-30-27)24-13-8-14-26(24)31(22-9-4-2-5-10-22)23-11-6-3-7-12-23;1-2-4-5-3-1;/h2-17,19H,18H2,1H3;1-5H;/q;;+2/b29-27-;;/t19-;;/m1../s1
InChIKeyDVFZZMKIZNQPRR-VMVHPGHHSA-N
XLogP6.89
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.85
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 46919524?
The IUPAC name of CID 46919524 (CID 46919524) is not available.
What is the SMILES notation for CID 46919524?
The canonical SMILES for CID 46919524 is C[C@@H](/N=C1\OCc2cc(Cl)ccc21)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 46919524?
The InChIKey is DVFZZMKIZNQPRR-VMVHPGHHSA-N. The full InChI is InChI=1S/C27H22ClNOP.C5H5.Fe/c1-19(29-27-25-16-15-21(28)17-20(25)18-30-27)24-13-8-14-26(24)31(22-9-4-2-5-10-22)23-11-6-3-7-12-23;1-2-4-5-3-1;/h2-17,19H,18H2,1H3;1-5H;/q;;+2/b29-27-;;/t19-;;/m1../s1.
What are the key properties of CID 46919524?
CID 46919524 has a molecular weight of 563.85 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46919524 is sourced from PubChem (CID 46919524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).