CID 134919993

C29H31FeN2OP — CID 134919993

IUPAC—
SMILESCC(/N=C/N1CCOCC1)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C24H26N2OP.C5H5.Fe/c1-20(25-19-26-15-17-27-18-16-26)23-13-8-14-24(23)28(21-9-4-2-5-10-21)22-11-6-3-7-12-22;1-2-4-5-3-1;/h2-14,19-20H,15-18H2,1H3;1-5H;/b25-19+;;
InChIKeyVRPOYOFCGDKQGI-DUOAXNJCSA-N
MW510.40 g/mol
LogP4.62
Rot. Bonds6

About CID 134919993

CID 134919993 (PubChem CID 134919993) has the molecular formula C29H31FeN2OP and a molecular weight of 510.40 g/mol.

Molecular Properties

Compound NameCID 134919993
PubChem CID134919993
Molecular FormulaC29H31FeN2OP
Molecular Weight510.40 g/mol
Exact Mass510.15
IUPAC Name—
SMILESCC(/N=C/N1CCOCC1)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C24H26N2OP.C5H5.Fe/c1-20(25-19-26-15-17-27-18-16-26)23-13-8-14-24(23)28(21-9-4-2-5-10-21)22-11-6-3-7-12-22;1-2-4-5-3-1;/h2-14,19-20H,15-18H2,1H3;1-5H;/b25-19+;;
InChIKeyVRPOYOFCGDKQGI-DUOAXNJCSA-N
XLogP4.62
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.40
LogP ≤ 54.62
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 134919993?
The IUPAC name of CID 134919993 (CID 134919993) is not available.
What is the SMILES notation for CID 134919993?
The canonical SMILES for CID 134919993 is CC(/N=C/N1CCOCC1)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 134919993?
The InChIKey is VRPOYOFCGDKQGI-DUOAXNJCSA-N. The full InChI is InChI=1S/C24H26N2OP.C5H5.Fe/c1-20(25-19-26-15-17-27-18-16-26)23-13-8-14-24(23)28(21-9-4-2-5-10-21)22-11-6-3-7-12-22;1-2-4-5-3-1;/h2-14,19-20H,15-18H2,1H3;1-5H;/b25-19+;;.
What are the key properties of CID 134919993?
CID 134919993 has a molecular weight of 510.40 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134919993 is sourced from PubChem (CID 134919993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).