CID 87309109

C51H63OSi2 — CID 87309109

IUPAC—
SMILESC=CCOc1c([Si](C)(C)C2c3cc(-c4ccccc4CCCC)ccc3-c3ccc(-c4ccccc4CCCC)cc32)cc(C)c([Si](C)C)c1C(C)(C)C
InChIInChI=1S/C51H63OSi2/c1-12-15-21-36-23-17-19-25-40(36)38-27-29-42-43-30-28-39(41-26-20-18-24-37(41)22-16-13-2)34-45(43)50(44(42)33-38)54(10,11)46-32-35(4)49(53(8)9)47(51(5,6)7)48(46)52-31-14-3/h14,17-20,23-30,32-34,50H,3,12-13,15-16,21-22,31H2,1-2,4-11H3
InChIKeyNXKHZRUIWVNDNG-UHFFFAOYSA-N
MW748.24 g/mol
LogP13.11
Rot. Bonds14

About CID 87309109

CID 87309109 (PubChem CID 87309109) has the molecular formula C51H63OSi2 and a molecular weight of 748.24 g/mol.

Molecular Properties

Compound NameCID 87309109
PubChem CID87309109
Molecular FormulaC51H63OSi2
Molecular Weight748.24 g/mol
Exact Mass747.44
IUPAC Name—
SMILESC=CCOc1c([Si](C)(C)C2c3cc(-c4ccccc4CCCC)ccc3-c3ccc(-c4ccccc4CCCC)cc32)cc(C)c([Si](C)C)c1C(C)(C)C
InChIInChI=1S/C51H63OSi2/c1-12-15-21-36-23-17-19-25-40(36)38-27-29-42-43-30-28-39(41-26-20-18-24-37(41)22-16-13-2)34-45(43)50(44(42)33-38)54(10,11)46-32-35(4)49(53(8)9)47(51(5,6)7)48(46)52-31-14-3/h14,17-20,23-30,32-34,50H,3,12-13,15-16,21-22,31H2,1-2,4-11H3
InChIKeyNXKHZRUIWVNDNG-UHFFFAOYSA-N
XLogP13.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.24
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 87309109?
The IUPAC name of CID 87309109 (CID 87309109) is not available.
What is the SMILES notation for CID 87309109?
The canonical SMILES for CID 87309109 is C=CCOc1c([Si](C)(C)C2c3cc(-c4ccccc4CCCC)ccc3-c3ccc(-c4ccccc4CCCC)cc32)cc(C)c([Si](C)C)c1C(C)(C)C.
What is the InChIKey of CID 87309109?
The InChIKey is NXKHZRUIWVNDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63OSi2/c1-12-15-21-36-23-17-19-25-40(36)38-27-29-42-43-30-28-39(41-26-20-18-24-37(41)22-16-13-2)34-45(43)50(44(42)33-38)54(10,11)46-32-35(4)49(53(8)9)47(51(5,6)7)48(46)52-31-14-3/h14,17-20,23-30,32-34,50H,3,12-13,15-16,21-22,31H2,1-2,4-11H3.
What are the key properties of CID 87309109?
CID 87309109 has a molecular weight of 748.24 g/mol, XLogP of 13.11, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87309109 is sourced from PubChem (CID 87309109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).