CID 10907680

C33H29FeNOS+2 — CID 10907680

IUPAC—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][C](Sc2ccccc2)[C](C2=NC(Cc3ccccc3)(Cc3ccccc3)CO2)[CH]1.[Fe+2]
InChIInChI=1S/C28H24NOS.C5H5.Fe/c1-4-11-22(12-5-1)19-28(20-23-13-6-2-7-14-23)21-30-27(29-28)25-17-10-18-26(25)31-24-15-8-3-9-16-24;1-2-4-5-3-1;/h1-18H,19-21H2;1-5H;/q;;+2
InChIKeyZALHIYZIZJJWPV-UHFFFAOYSA-N
MW543.51 g/mol
LogP7.18
Rot. Bonds7

About CID 10907680

CID 10907680 (PubChem CID 10907680) has the molecular formula C33H29FeNOS+2 and a molecular weight of 543.51 g/mol.

Molecular Properties

Compound NameCID 10907680
PubChem CID10907680
Molecular FormulaC33H29FeNOS+2
Molecular Weight543.51 g/mol
Exact Mass543.13
IUPAC Name—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][C](Sc2ccccc2)[C](C2=NC(Cc3ccccc3)(Cc3ccccc3)CO2)[CH]1.[Fe+2]
InChIInChI=1S/C28H24NOS.C5H5.Fe/c1-4-11-22(12-5-1)19-28(20-23-13-6-2-7-14-23)21-30-27(29-28)25-17-10-18-26(25)31-24-15-8-3-9-16-24;1-2-4-5-3-1;/h1-18H,19-21H2;1-5H;/q;;+2
InChIKeyZALHIYZIZJJWPV-UHFFFAOYSA-N
XLogP7.18
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.51
LogP ≤ 57.18
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 10907680?
The IUPAC name of CID 10907680 (CID 10907680) is not available.
What is the SMILES notation for CID 10907680?
The canonical SMILES for CID 10907680 is [CH]1[CH][CH][CH][CH]1.[CH]1[CH][C](Sc2ccccc2)[C](C2=NC(Cc3ccccc3)(Cc3ccccc3)CO2)[CH]1.[Fe+2].
What is the InChIKey of CID 10907680?
The InChIKey is ZALHIYZIZJJWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24NOS.C5H5.Fe/c1-4-11-22(12-5-1)19-28(20-23-13-6-2-7-14-23)21-30-27(29-28)25-17-10-18-26(25)31-24-15-8-3-9-16-24;1-2-4-5-3-1;/h1-18H,19-21H2;1-5H;/q;;+2.
What are the key properties of CID 10907680?
CID 10907680 has a molecular weight of 543.51 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10907680 is sourced from PubChem (CID 10907680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).