CID 134996971

C46H90HgO2Si6 — CID 134996971

IUPAC—
SMILESCC(C)(C)[Si](C)(C)[Si](C(=O)C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C.CC(C)(C)[Si](C)(C)[Si](C(=O)C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C.[Hg]
InChIInChI=1S/2C23H45OSi3.Hg/c2*1-21(2,3)26(7,8)25(27(9,10)22(4,5)6)20(24)23-14-17-11-18(15-23)13-19(12-17)16-23;/h2*17-19H,11-16H2,1-10H3;
InChIKeyFKCRUBHJNDQJRY-UHFFFAOYSA-N
MW1044.33 g/mol
LogP13.96
Rot. Bonds8

About CID 134996971

CID 134996971 (PubChem CID 134996971) has the molecular formula C46H90HgO2Si6 and a molecular weight of 1044.33 g/mol.

Molecular Properties

Compound NameCID 134996971
PubChem CID134996971
Molecular FormulaC46H90HgO2Si6
Molecular Weight1044.33 g/mol
Exact Mass1044.53
IUPAC Name—
SMILESCC(C)(C)[Si](C)(C)[Si](C(=O)C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C.CC(C)(C)[Si](C)(C)[Si](C(=O)C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C.[Hg]
InChIInChI=1S/2C23H45OSi3.Hg/c2*1-21(2,3)26(7,8)25(27(9,10)22(4,5)6)20(24)23-14-17-11-18(15-23)13-19(12-17)16-23;/h2*17-19H,11-16H2,1-10H3;
InChIKeyFKCRUBHJNDQJRY-UHFFFAOYSA-N
XLogP13.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.33
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 134996971 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 134996971?
The IUPAC name of CID 134996971 (CID 134996971) is not available.
What is the SMILES notation for CID 134996971?
The canonical SMILES for CID 134996971 is CC(C)(C)[Si](C)(C)[Si](C(=O)C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C.CC(C)(C)[Si](C)(C)[Si](C(=O)C12CC3CC(CC(C3)C1)C2)[Si](C)(C)C(C)(C)C.[Hg].
What is the InChIKey of CID 134996971?
The InChIKey is FKCRUBHJNDQJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H45OSi3.Hg/c2*1-21(2,3)26(7,8)25(27(9,10)22(4,5)6)20(24)23-14-17-11-18(15-23)13-19(12-17)16-23;/h2*17-19H,11-16H2,1-10H3;.
What are the key properties of CID 134996971?
CID 134996971 has a molecular weight of 1044.33 g/mol, XLogP of 13.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134996971 is sourced from PubChem (CID 134996971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).