CID 10605095

C44H37SSi — CID 10605095

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
InChIInChI=1S/C44H37SSi/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/h5-6,8-9,12-15,18-21,25-27,29-31,34H,7,32-33H2,1-4H3
InChIKeyDPOHZOGRCVSICH-UHFFFAOYSA-N
MW625.93 g/mol
LogP9.77
Rot. Bonds5

About CID 10605095

CID 10605095 (PubChem CID 10605095) has the molecular formula C44H37SSi and a molecular weight of 625.93 g/mol.

Molecular Properties

Compound NameCID 10605095
PubChem CID10605095
Molecular FormulaC44H37SSi
Molecular Weight625.93 g/mol
Exact Mass625.24
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
InChIInChI=1S/C44H37SSi/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/h5-6,8-9,12-15,18-21,25-27,29-31,34H,7,32-33H2,1-4H3
InChIKeyDPOHZOGRCVSICH-UHFFFAOYSA-N
XLogP9.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.93
LogP ≤ 59.77
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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Frequently Asked Questions

What is the IUPAC name of CID 10605095?
The IUPAC name of CID 10605095 (CID 10605095) is not available.
What is the SMILES notation for CID 10605095?
The canonical SMILES for CID 10605095 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.
What is the InChIKey of CID 10605095?
The InChIKey is DPOHZOGRCVSICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37SSi/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/h5-6,8-9,12-15,18-21,25-27,29-31,34H,7,32-33H2,1-4H3.
What are the key properties of CID 10605095?
CID 10605095 has a molecular weight of 625.93 g/mol, XLogP of 9.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10605095 is sourced from PubChem (CID 10605095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).