CID 10605094

C49H42FeSSi+2 — CID 10605094

IUPAC—
SMILESCc1cc(C#Cc2ccc(SCCC[Si](C)(C)C)cc2)ccc1C#Cc1ccc(C#Cc2ccc(C#C[C]3[CH][CH][CH][CH]3)cc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C44H37SSi.C5H5.Fe/c1-35-34-42(23-22-41-26-30-44(31-27-41)45-32-7-33-46(2,3)4)25-29-43(35)28-24-40-20-18-39(19-21-40)17-16-38-14-12-37(13-15-38)11-10-36-8-5-6-9-36;1-2-4-5-3-1;/h5-6,8-9,12-15,18-21,25-27,29-31,34H,7,32-33H2,1-4H3;1-5H;/q;;+2
InChIKeyKCAMXEPHTHMRSB-UHFFFAOYSA-N
MW746.87 g/mol
LogP10.79
Rot. Bonds5

About CID 10605094

CID 10605094 (PubChem CID 10605094) has the molecular formula C49H42FeSSi+2 and a molecular weight of 746.87 g/mol.

Molecular Properties

Compound NameCID 10605094
PubChem CID10605094
Molecular FormulaC49H42FeSSi+2
Molecular Weight746.87 g/mol
Exact Mass746.21
IUPAC Name—
SMILESCc1cc(C#Cc2ccc(SCCC[Si](C)(C)C)cc2)ccc1C#Cc1ccc(C#Cc2ccc(C#C[C]3[CH][CH][CH][CH]3)cc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C44H37SSi.C5H5.Fe/c1-35-34-42(23-22-41-26-30-44(31-27-41)45-32-7-33-46(2,3)4)25-29-43(35)28-24-40-20-18-39(19-21-40)17-16-38-14-12-37(13-15-38)11-10-36-8-5-6-9-36;1-2-4-5-3-1;/h5-6,8-9,12-15,18-21,25-27,29-31,34H,7,32-33H2,1-4H3;1-5H;/q;;+2
InChIKeyKCAMXEPHTHMRSB-UHFFFAOYSA-N
XLogP10.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.87
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 10605095
CID 10605095
4-[2-[4-[2-(4-ethynyl-3-methylphenyl)ethynyl]phenyl]sulfanylethyl]pyridine
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4-[2-(3-methylphenyl)ethynyl]benzenethiol;trimethyl-[2-[4-[2-(3-methylphenyl)ethynyl]phenyl]sulfanylethyl]silane
CID 162045523
CID 134976605
CID 134976605
CID 10951857
CID 10951857
CID 10144300
CID 10144300
1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 100957938
1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 100957951
4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957953
4-[2-(4-fluorophenyl)ethynyl]-2-methyl-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 100957955
2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate
CID 167346094
4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957948

Frequently Asked Questions

What is the IUPAC name of CID 10605094?
The IUPAC name of CID 10605094 (CID 10605094) is not available.
What is the SMILES notation for CID 10605094?
The canonical SMILES for CID 10605094 is Cc1cc(C#Cc2ccc(SCCC[Si](C)(C)C)cc2)ccc1C#Cc1ccc(C#Cc2ccc(C#C[C]3[CH][CH][CH][CH]3)cc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10605094?
The InChIKey is KCAMXEPHTHMRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37SSi.C5H5.Fe/c1-35-34-42(23-22-41-26-30-44(31-27-41)45-32-7-33-46(2,3)4)25-29-43(35)28-24-40-20-18-39(19-21-40)17-16-38-14-12-37(13-15-38)11-10-36-8-5-6-9-36;1-2-4-5-3-1;/h5-6,8-9,12-15,18-21,25-27,29-31,34H,7,32-33H2,1-4H3;1-5H;/q;;+2.
What are the key properties of CID 10605094?
CID 10605094 has a molecular weight of 746.87 g/mol, XLogP of 10.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10605094 is sourced from PubChem (CID 10605094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).