CID 18454083

C44H60O8Si5 — CID 18454083

IUPAC—
SMILESCOc1cccc([Si]C(C)C[Si](CC(C)[Si]c2cccc(OC)c2OC)(CC(C)[Si]c2cccc(OC)c2OC)CC(C)[Si]c2cccc(OC)c2OC)c1OC
InChIInChI=1S/C44H60O8Si5/c1-29(53-37-21-13-17-33(45-5)41(37)49-9)25-57(26-30(2)54-38-22-14-18-34(46-6)42(38)50-10,27-31(3)55-39-23-15-19-35(47-7)43(39)51-11)28-32(4)56-40-24-16-20-36(48-8)44(40)52-12/h13-24,29-32H,25-28H2,1-12H3
InChIKeyVGAXCGCJEARORD-UHFFFAOYSA-N
MW857.39 g/mol
LogP6.86
Rot. Bonds24

About CID 18454083

CID 18454083 (PubChem CID 18454083) has the molecular formula C44H60O8Si5 and a molecular weight of 857.39 g/mol.

Molecular Properties

Compound NameCID 18454083
PubChem CID18454083
Molecular FormulaC44H60O8Si5
Molecular Weight857.39 g/mol
Exact Mass856.31
IUPAC Name—
SMILESCOc1cccc([Si]C(C)C[Si](CC(C)[Si]c2cccc(OC)c2OC)(CC(C)[Si]c2cccc(OC)c2OC)CC(C)[Si]c2cccc(OC)c2OC)c1OC
InChIInChI=1S/C44H60O8Si5/c1-29(53-37-21-13-17-33(45-5)41(37)49-9)25-57(26-30(2)54-38-22-14-18-34(46-6)42(38)50-10,27-31(3)55-39-23-15-19-35(47-7)43(39)51-11)28-32(4)56-40-24-16-20-36(48-8)44(40)52-12/h13-24,29-32H,25-28H2,1-12H3
InChIKeyVGAXCGCJEARORD-UHFFFAOYSA-N
XLogP6.86
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.39
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 18454083?
The IUPAC name of CID 18454083 (CID 18454083) is not available.
What is the SMILES notation for CID 18454083?
The canonical SMILES for CID 18454083 is COc1cccc([Si]C(C)C[Si](CC(C)[Si]c2cccc(OC)c2OC)(CC(C)[Si]c2cccc(OC)c2OC)CC(C)[Si]c2cccc(OC)c2OC)c1OC.
What is the InChIKey of CID 18454083?
The InChIKey is VGAXCGCJEARORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60O8Si5/c1-29(53-37-21-13-17-33(45-5)41(37)49-9)25-57(26-30(2)54-38-22-14-18-34(46-6)42(38)50-10,27-31(3)55-39-23-15-19-35(47-7)43(39)51-11)28-32(4)56-40-24-16-20-36(48-8)44(40)52-12/h13-24,29-32H,25-28H2,1-12H3.
What are the key properties of CID 18454083?
CID 18454083 has a molecular weight of 857.39 g/mol, XLogP of 6.86, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18454083 is sourced from PubChem (CID 18454083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).