CID 10951857

C36H24FeOS+2 — CID 10951857

IUPAC—
SMILESCC(=O)Sc1ccc(C#Cc2ccc(C#Cc3ccc(C#C[C]4[CH][CH][CH][CH]4)cc3)cc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C31H19OS.C5H5.Fe/c1-24(32)33-31-22-20-30(21-23-31)19-18-29-16-14-28(15-17-29)13-12-27-10-8-26(9-11-27)7-6-25-4-2-3-5-25;1-2-4-5-3-1;/h2-5,8-11,14-17,20-23H,1H3;1-5H;/q;;+2
InChIKeyJWGHMJIPSQLQDE-UHFFFAOYSA-N
MW560.50 g/mol
LogP6.90
Rot. Bonds1

About CID 10951857

CID 10951857 (PubChem CID 10951857) has the molecular formula C36H24FeOS+2 and a molecular weight of 560.50 g/mol.

Molecular Properties

Compound NameCID 10951857
PubChem CID10951857
Molecular FormulaC36H24FeOS+2
Molecular Weight560.50 g/mol
Exact Mass560.09
IUPAC Name—
SMILESCC(=O)Sc1ccc(C#Cc2ccc(C#Cc3ccc(C#C[C]4[CH][CH][CH][CH]4)cc3)cc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C31H19OS.C5H5.Fe/c1-24(32)33-31-22-20-30(21-23-31)19-18-29-16-14-28(15-17-29)13-12-27-10-8-26(9-11-27)7-6-25-4-2-3-5-25;1-2-4-5-3-1;/h2-5,8-11,14-17,20-23H,1H3;1-5H;/q;;+2
InChIKeyJWGHMJIPSQLQDE-UHFFFAOYSA-N
XLogP6.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.50
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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S-[4-[(E)-2-[4-[(E)-2-(4-acetylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl] ethanethioate
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CID 11118556
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1-[1,4-Bis(4-methylphenyl)but-1-en-3-ynylsulfanyl]-4-methylbenzene
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CID 12079706
S-[4-[2-[3-fluoro-4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate
CID 12079715
S-[4-[2-[3-fluoro-4-[2-[3-fluoro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate
CID 12079716

Frequently Asked Questions

What is the IUPAC name of CID 10951857?
The IUPAC name of CID 10951857 (CID 10951857) is not available.
What is the SMILES notation for CID 10951857?
The canonical SMILES for CID 10951857 is CC(=O)Sc1ccc(C#Cc2ccc(C#Cc3ccc(C#C[C]4[CH][CH][CH][CH]4)cc3)cc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10951857?
The InChIKey is JWGHMJIPSQLQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19OS.C5H5.Fe/c1-24(32)33-31-22-20-30(21-23-31)19-18-29-16-14-28(15-17-29)13-12-27-10-8-26(9-11-27)7-6-25-4-2-3-5-25;1-2-4-5-3-1;/h2-5,8-11,14-17,20-23H,1H3;1-5H;/q;;+2.
What are the key properties of CID 10951857?
CID 10951857 has a molecular weight of 560.50 g/mol, XLogP of 6.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10951857 is sourced from PubChem (CID 10951857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).