CID 173337910

C78H82Cl4Si2Zr2-6 — CID 173337910

IUPAC—
SMILESCC[Si].CC[Si].CCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cl[Zr]Cl.Cl[Zr]Cl.[CH2-]CCCC[CH2-]
InChIInChI=1S/4C17H15.C6H12.2C2H5Si.4ClH.2Zr/c4*1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;1-3-5-6-4-2;2*1-2-3;;;;;;/h4*3-12H,2H2,1H3;1-6H2;2*2H2,1H3;4*1H;;/q4*-1;-2;;;;;;;2*+2/p-4
InChIKeyIGNRIUPHXZPRHS-UHFFFAOYSA-J
MW1399.95 g/mol
LogP25.31
Rot. Bonds11

About CID 173337910

CID 173337910 (PubChem CID 173337910) has the molecular formula C78H82Cl4Si2Zr2-6 and a molecular weight of 1399.95 g/mol.

Molecular Properties

Compound NameCID 173337910
PubChem CID173337910
Molecular FormulaC78H82Cl4Si2Zr2-6
Molecular Weight1399.95 g/mol
Exact Mass1394.28
IUPAC Name—
SMILESCC[Si].CC[Si].CCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cl[Zr]Cl.Cl[Zr]Cl.[CH2-]CCCC[CH2-]
InChIInChI=1S/4C17H15.C6H12.2C2H5Si.4ClH.2Zr/c4*1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;1-3-5-6-4-2;2*1-2-3;;;;;;/h4*3-12H,2H2,1H3;1-6H2;2*2H2,1H3;4*1H;;/q4*-1;-2;;;;;;;2*+2/p-4
InChIKeyIGNRIUPHXZPRHS-UHFFFAOYSA-J
XLogP25.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001399.95
LogP ≤ 525.31
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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4-(4-bromophenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
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Frequently Asked Questions

What is the IUPAC name of CID 173337910?
The IUPAC name of CID 173337910 (CID 173337910) is not available.
What is the SMILES notation for CID 173337910?
The canonical SMILES for CID 173337910 is CC[Si].CC[Si].CCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cl[Zr]Cl.Cl[Zr]Cl.[CH2-]CCCC[CH2-].
What is the InChIKey of CID 173337910?
The InChIKey is IGNRIUPHXZPRHS-UHFFFAOYSA-J. The full InChI is InChI=1S/4C17H15.C6H12.2C2H5Si.4ClH.2Zr/c4*1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;1-3-5-6-4-2;2*1-2-3;;;;;;/h4*3-12H,2H2,1H3;1-6H2;2*2H2,1H3;4*1H;;/q4*-1;-2;;;;;;;2*+2/p-4.
What are the key properties of CID 173337910?
CID 173337910 has a molecular weight of 1399.95 g/mol, XLogP of 25.31, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173337910 is sourced from PubChem (CID 173337910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).