CID 134996969

C58H114HgO2Si6 — CID 134996969

IUPAC—
SMILESCC(C)[Si](C(C)C)(C(C)C)[Si](C(=O)C12CC3CC(CC(C3)C1)C2)[Si](C(C)C)(C(C)C)C(C)C.CC(C)[Si](C(C)C)(C(C)C)[Si](C(=O)C12CC3CC(CC(C3)C1)C2)[Si](C(C)C)(C(C)C)C(C)C.[Hg]
InChIInChI=1S/2C29H57OSi3.Hg/c2*1-19(2)32(20(3)4,21(5)6)31(33(22(7)8,23(9)10)24(11)12)28(30)29-16-25-13-26(17-29)15-27(14-25)18-29;/h2*19-27H,13-18H2,1-12H3;
InChIKeyAWHGRHNPRDFFJX-UHFFFAOYSA-N
MW1212.65 g/mol
LogP18.64
Rot. Bonds20

About CID 134996969

CID 134996969 (PubChem CID 134996969) has the molecular formula C58H114HgO2Si6 and a molecular weight of 1212.65 g/mol.

Molecular Properties

Compound NameCID 134996969
PubChem CID134996969
Molecular FormulaC58H114HgO2Si6
Molecular Weight1212.65 g/mol
Exact Mass1212.71
IUPAC Name—
SMILESCC(C)[Si](C(C)C)(C(C)C)[Si](C(=O)C12CC3CC(CC(C3)C1)C2)[Si](C(C)C)(C(C)C)C(C)C.CC(C)[Si](C(C)C)(C(C)C)[Si](C(=O)C12CC3CC(CC(C3)C1)C2)[Si](C(C)C)(C(C)C)C(C)C.[Hg]
InChIInChI=1S/2C29H57OSi3.Hg/c2*1-19(2)32(20(3)4,21(5)6)31(33(22(7)8,23(9)10)24(11)12)28(30)29-16-25-13-26(17-29)15-27(14-25)18-29;/h2*19-27H,13-18H2,1-12H3;
InChIKeyAWHGRHNPRDFFJX-UHFFFAOYSA-N
XLogP18.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001212.65
LogP ≤ 518.64
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 134996969?
The IUPAC name of CID 134996969 (CID 134996969) is not available.
What is the SMILES notation for CID 134996969?
The canonical SMILES for CID 134996969 is CC(C)[Si](C(C)C)(C(C)C)[Si](C(=O)C12CC3CC(CC(C3)C1)C2)[Si](C(C)C)(C(C)C)C(C)C.CC(C)[Si](C(C)C)(C(C)C)[Si](C(=O)C12CC3CC(CC(C3)C1)C2)[Si](C(C)C)(C(C)C)C(C)C.[Hg].
What is the InChIKey of CID 134996969?
The InChIKey is AWHGRHNPRDFFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H57OSi3.Hg/c2*1-19(2)32(20(3)4,21(5)6)31(33(22(7)8,23(9)10)24(11)12)28(30)29-16-25-13-26(17-29)15-27(14-25)18-29;/h2*19-27H,13-18H2,1-12H3;.
What are the key properties of CID 134996969?
CID 134996969 has a molecular weight of 1212.65 g/mol, XLogP of 18.64, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134996969 is sourced from PubChem (CID 134996969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).