CID 173337857

C60H62Cl4Si2Zr2-6 — CID 173337857

IUPAC—
SMILESC[Si].C[Si].Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cl[Zr]Cl.Cl[Zr]Cl.[CH2-]CCCC[CH2-]
InChIInChI=1S/2C16H13.2C10H9.C6H12.2CH3Si.4ClH.2Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;2*1-8-6-9-4-2-3-5-10(9)7-8;1-3-5-6-4-2;2*1-2;;;;;;/h2*2-11H,1H3;2*2-7H,1H3;1-6H2;2*1H3;4*1H;;/q4*-1;-2;;;;;;;2*+2/p-4
InChIKeyGMRJZKOUVJZVKH-UHFFFAOYSA-J
MW1163.59 g/mol
LogP20.18
Rot. Bonds5

About CID 173337857

CID 173337857 (PubChem CID 173337857) has the molecular formula C60H62Cl4Si2Zr2-6 and a molecular weight of 1163.59 g/mol.

Molecular Properties

Compound NameCID 173337857
PubChem CID173337857
Molecular FormulaC60H62Cl4Si2Zr2-6
Molecular Weight1163.59 g/mol
Exact Mass1158.13
IUPAC Name—
SMILESC[Si].C[Si].Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cl[Zr]Cl.Cl[Zr]Cl.[CH2-]CCCC[CH2-]
InChIInChI=1S/2C16H13.2C10H9.C6H12.2CH3Si.4ClH.2Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;2*1-8-6-9-4-2-3-5-10(9)7-8;1-3-5-6-4-2;2*1-2;;;;;;/h2*2-11H,1H3;2*2-7H,1H3;1-6H2;2*1H3;4*1H;;/q4*-1;-2;;;;;;;2*+2/p-4
InChIKeyGMRJZKOUVJZVKH-UHFFFAOYSA-J
XLogP20.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001163.59
LogP ≤ 520.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1H-inden-1-id-2-yl-di(propan-2-yl)phosphane;2-methyl-4-phenyl-1H-inden-1-ide;titanium(4+);dichloride
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Frequently Asked Questions

What is the IUPAC name of CID 173337857?
The IUPAC name of CID 173337857 (CID 173337857) is not available.
What is the SMILES notation for CID 173337857?
The canonical SMILES for CID 173337857 is C[Si].C[Si].Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cl[Zr]Cl.Cl[Zr]Cl.[CH2-]CCCC[CH2-].
What is the InChIKey of CID 173337857?
The InChIKey is GMRJZKOUVJZVKH-UHFFFAOYSA-J. The full InChI is InChI=1S/2C16H13.2C10H9.C6H12.2CH3Si.4ClH.2Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;2*1-8-6-9-4-2-3-5-10(9)7-8;1-3-5-6-4-2;2*1-2;;;;;;/h2*2-11H,1H3;2*2-7H,1H3;1-6H2;2*1H3;4*1H;;/q4*-1;-2;;;;;;;2*+2/p-4.
What are the key properties of CID 173337857?
CID 173337857 has a molecular weight of 1163.59 g/mol, XLogP of 20.18, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173337857 is sourced from PubChem (CID 173337857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).