CID 11409323

C29H30FeNOP+2 — CID 11409323

IUPAC—
SMILESCC(C)(C)[C@H]1COC([C]2[CH][CH][CH][CH]2)=N1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe+2]
InChIInChI=1S/C17H14P.C12H16NO.Fe/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-12(2,3)10-8-14-11(13-10)9-6-4-5-7-9;/h1-14H;4-7,10H,8H2,1-3H3;/q;;+2/t;10-;/m.1./s1
InChIKeySCOHFVXVQGLINJ-ZKYZXAGVSA-N
MW495.38 g/mol
LogP5.71
Rot. Bonds4

About CID 11409323

CID 11409323 (PubChem CID 11409323) has the molecular formula C29H30FeNOP+2 and a molecular weight of 495.38 g/mol.

Molecular Properties

Compound NameCID 11409323
PubChem CID11409323
Molecular FormulaC29H30FeNOP+2
Molecular Weight495.38 g/mol
Exact Mass495.14
IUPAC Name—
SMILESCC(C)(C)[C@H]1COC([C]2[CH][CH][CH][CH]2)=N1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe+2]
InChIInChI=1S/C17H14P.C12H16NO.Fe/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-12(2,3)10-8-14-11(13-10)9-6-4-5-7-9;/h1-14H;4-7,10H,8H2,1-3H3;/q;;+2/t;10-;/m.1./s1
InChIKeySCOHFVXVQGLINJ-ZKYZXAGVSA-N
XLogP5.71
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.38
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 11409323?
The IUPAC name of CID 11409323 (CID 11409323) is not available.
What is the SMILES notation for CID 11409323?
The canonical SMILES for CID 11409323 is CC(C)(C)[C@H]1COC([C]2[CH][CH][CH][CH]2)=N1.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Fe+2].
What is the InChIKey of CID 11409323?
The InChIKey is SCOHFVXVQGLINJ-ZKYZXAGVSA-N. The full InChI is InChI=1S/C17H14P.C12H16NO.Fe/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-12(2,3)10-8-14-11(13-10)9-6-4-5-7-9;/h1-14H;4-7,10H,8H2,1-3H3;/q;;+2/t;10-;/m.1./s1.
What are the key properties of CID 11409323?
CID 11409323 has a molecular weight of 495.38 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11409323 is sourced from PubChem (CID 11409323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).