CID 10650985

C39H30FeO2+2 — CID 10650985

IUPAC—
SMILESO=C(c1ccccc1)[C@@H]1[C@@H]([C]2[CH][CH][CH][CH]2)[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C34H25O2.C5H5.Fe/c35-32(25-16-4-1-5-17-25)31-30(24-14-10-11-15-24)33(26-18-6-2-7-19-26)28-22-12-13-23-29(28)34(31,36-33)27-20-8-3-9-21-27;1-2-4-5-3-1;/h1-23,30-31H;1-5H;/q;;+2/t30-,31+,33-,34+;;/m1../s1
InChIKeySRIWBYMJNOJZOO-GWGYQOQZSA-N
MW586.51 g/mol
LogP7.76
Rot. Bonds5

About CID 10650985

CID 10650985 (PubChem CID 10650985) has the molecular formula C39H30FeO2+2 and a molecular weight of 586.51 g/mol.

Molecular Properties

Compound NameCID 10650985
PubChem CID10650985
Molecular FormulaC39H30FeO2+2
Molecular Weight586.51 g/mol
Exact Mass586.16
IUPAC Name—
SMILESO=C(c1ccccc1)[C@@H]1[C@@H]([C]2[CH][CH][CH][CH]2)[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C34H25O2.C5H5.Fe/c35-32(25-16-4-1-5-17-25)31-30(24-14-10-11-15-24)33(26-18-6-2-7-19-26)28-22-12-13-23-29(28)34(31,36-33)27-20-8-3-9-21-27;1-2-4-5-3-1;/h1-23,30-31H;1-5H;/q;;+2/t30-,31+,33-,34+;;/m1../s1
InChIKeySRIWBYMJNOJZOO-GWGYQOQZSA-N
XLogP7.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.51
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 10650985?
The IUPAC name of CID 10650985 (CID 10650985) is not available.
What is the SMILES notation for CID 10650985?
The canonical SMILES for CID 10650985 is O=C(c1ccccc1)[C@@H]1[C@@H]([C]2[CH][CH][CH][CH]2)[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10650985?
The InChIKey is SRIWBYMJNOJZOO-GWGYQOQZSA-N. The full InChI is InChI=1S/C34H25O2.C5H5.Fe/c35-32(25-16-4-1-5-17-25)31-30(24-14-10-11-15-24)33(26-18-6-2-7-19-26)28-22-12-13-23-29(28)34(31,36-33)27-20-8-3-9-21-27;1-2-4-5-3-1;/h1-23,30-31H;1-5H;/q;;+2/t30-,31+,33-,34+;;/m1../s1.
What are the key properties of CID 10650985?
CID 10650985 has a molecular weight of 586.51 g/mol, XLogP of 7.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10650985 is sourced from PubChem (CID 10650985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).