CID 100996499

C28H48ClSiZr- — CID 100996499

IUPAC—
SMILESCCCCCC/C=C/C(CCCCCC)[Si](C)(C)C.[CH]1C=CC=C1.[CH]1C=CC=C1.[Cl-].[Zr]
InChIInChI=1S/C18H38Si.2C5H5.ClH.Zr/c1-6-8-10-12-13-15-17-18(19(3,4)5)16-14-11-9-7-2;2*1-2-4-5-3-1;;/h15,17-18H,6-14,16H2,1-5H3;2*1-5H;1H;/p-1/b17-15+;;;;
InChIKeyXHYVUYDFFSQDJM-NQCWPLJXSA-M
MW539.46 g/mol
LogP6.83
Rot. Bonds12

About CID 100996499

CID 100996499 (PubChem CID 100996499) has the molecular formula C28H48ClSiZr- and a molecular weight of 539.46 g/mol.

Molecular Properties

Compound NameCID 100996499
PubChem CID100996499
Molecular FormulaC28H48ClSiZr-
Molecular Weight539.46 g/mol
Exact Mass537.23
IUPAC Name—
SMILESCCCCCC/C=C/C(CCCCCC)[Si](C)(C)C.[CH]1C=CC=C1.[CH]1C=CC=C1.[Cl-].[Zr]
InChIInChI=1S/C18H38Si.2C5H5.ClH.Zr/c1-6-8-10-12-13-15-17-18(19(3,4)5)16-14-11-9-7-2;2*1-2-4-5-3-1;;/h15,17-18H,6-14,16H2,1-5H3;2*1-5H;1H;/p-1/b17-15+;;;;
InChIKeyXHYVUYDFFSQDJM-NQCWPLJXSA-M
XLogP6.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.46
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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5-methylpentadec-6-ene
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tetrakis[(E)-hept-1-enyl]phosphanium
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Frequently Asked Questions

What is the IUPAC name of CID 100996499?
The IUPAC name of CID 100996499 (CID 100996499) is not available.
What is the SMILES notation for CID 100996499?
The canonical SMILES for CID 100996499 is CCCCCC/C=C/C(CCCCCC)[Si](C)(C)C.[CH]1C=CC=C1.[CH]1C=CC=C1.[Cl-].[Zr].
What is the InChIKey of CID 100996499?
The InChIKey is XHYVUYDFFSQDJM-NQCWPLJXSA-M. The full InChI is InChI=1S/C18H38Si.2C5H5.ClH.Zr/c1-6-8-10-12-13-15-17-18(19(3,4)5)16-14-11-9-7-2;2*1-2-4-5-3-1;;/h15,17-18H,6-14,16H2,1-5H3;2*1-5H;1H;/p-1/b17-15+;;;;.
What are the key properties of CID 100996499?
CID 100996499 has a molecular weight of 539.46 g/mol, XLogP of 6.83, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100996499 is sourced from PubChem (CID 100996499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).