CID 10696443

C26H33FeNOSSi+2 — CID 10696443

IUPAC—
SMILESCC(C)(C)[C@H]1COC([C]2[C](Sc3ccccc3)[CH][CH][C]2[Si](C)(C)C)=N1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C21H28NOSSi.C5H5.Fe/c1-21(2,3)18-14-23-20(22-18)19-16(12-13-17(19)25(4,5)6)24-15-10-8-7-9-11-15;1-2-4-5-3-1;/h7-13,18H,14H2,1-6H3;1-5H;/q;;+2/t18-;;/m1../s1
InChIKeyJNFAVRIXEGDFIP-JPKZNVRTSA-N
MW491.55 g/mol
LogP6.62
Rot. Bonds4

About CID 10696443

CID 10696443 (PubChem CID 10696443) has the molecular formula C26H33FeNOSSi+2 and a molecular weight of 491.55 g/mol.

Molecular Properties

Compound NameCID 10696443
PubChem CID10696443
Molecular FormulaC26H33FeNOSSi+2
Molecular Weight491.55 g/mol
Exact Mass491.14
IUPAC Name—
SMILESCC(C)(C)[C@H]1COC([C]2[C](Sc3ccccc3)[CH][CH][C]2[Si](C)(C)C)=N1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C21H28NOSSi.C5H5.Fe/c1-21(2,3)18-14-23-20(22-18)19-16(12-13-17(19)25(4,5)6)24-15-10-8-7-9-11-15;1-2-4-5-3-1;/h7-13,18H,14H2,1-6H3;1-5H;/q;;+2/t18-;;/m1../s1
InChIKeyJNFAVRIXEGDFIP-JPKZNVRTSA-N
XLogP6.62
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 10696443?
The IUPAC name of CID 10696443 (CID 10696443) is not available.
What is the SMILES notation for CID 10696443?
The canonical SMILES for CID 10696443 is CC(C)(C)[C@H]1COC([C]2[C](Sc3ccccc3)[CH][CH][C]2[Si](C)(C)C)=N1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10696443?
The InChIKey is JNFAVRIXEGDFIP-JPKZNVRTSA-N. The full InChI is InChI=1S/C21H28NOSSi.C5H5.Fe/c1-21(2,3)18-14-23-20(22-18)19-16(12-13-17(19)25(4,5)6)24-15-10-8-7-9-11-15;1-2-4-5-3-1;/h7-13,18H,14H2,1-6H3;1-5H;/q;;+2/t18-;;/m1../s1.
What are the key properties of CID 10696443?
CID 10696443 has a molecular weight of 491.55 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10696443 is sourced from PubChem (CID 10696443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).