CID 87323249

C54H70Cl2SiZr-4 — CID 87323249

IUPAC—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]c(CC4CCCCC4)cc23)cc1.CC(C)(C)c1ccc(-c2cccc3[cH-]c(CC4CCCCC4)cc23)cc1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C26H31.2CH3.2ClH.Si.Zr/c2*1-26(2,3)23-14-12-21(13-15-23)24-11-7-10-22-17-20(18-25(22)24)16-19-8-5-4-6-9-19;;;;;;/h2*7,10-15,17-19H,4-6,8-9,16H2,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyVCTMBJTZZNQNOV-UHFFFAOYSA-N
MW909.37 g/mol
LogP16.65
Rot. Bonds6

About CID 87323249

CID 87323249 (PubChem CID 87323249) has the molecular formula C54H70Cl2SiZr-4 and a molecular weight of 909.37 g/mol.

Molecular Properties

Compound NameCID 87323249
PubChem CID87323249
Molecular FormulaC54H70Cl2SiZr-4
Molecular Weight909.37 g/mol
Exact Mass906.37
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]c(CC4CCCCC4)cc23)cc1.CC(C)(C)c1ccc(-c2cccc3[cH-]c(CC4CCCCC4)cc23)cc1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C26H31.2CH3.2ClH.Si.Zr/c2*1-26(2,3)23-14-12-21(13-15-23)24-11-7-10-22-17-20(18-25(22)24)16-19-8-5-4-6-9-19;;;;;;/h2*7,10-15,17-19H,4-6,8-9,16H2,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyVCTMBJTZZNQNOV-UHFFFAOYSA-N
XLogP16.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.37
LogP ≤ 516.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87323249?
The IUPAC name of CID 87323249 (CID 87323249) is not available.
What is the SMILES notation for CID 87323249?
The canonical SMILES for CID 87323249 is CC(C)(C)c1ccc(-c2cccc3[cH-]c(CC4CCCCC4)cc23)cc1.CC(C)(C)c1ccc(-c2cccc3[cH-]c(CC4CCCCC4)cc23)cc1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87323249?
The InChIKey is VCTMBJTZZNQNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H31.2CH3.2ClH.Si.Zr/c2*1-26(2,3)23-14-12-21(13-15-23)24-11-7-10-22-17-20(18-25(22)24)16-19-8-5-4-6-9-19;;;;;;/h2*7,10-15,17-19H,4-6,8-9,16H2,1-3H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87323249?
CID 87323249 has a molecular weight of 909.37 g/mol, XLogP of 16.65, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87323249 is sourced from PubChem (CID 87323249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).