CID 173190370

C58H61SiZr — CID 173190370

IUPAC—
SMILESCCC(C)c1cc2c(-c3ccccc3CC(C)C)cccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3CC(C)C)cccc2[cH-]1.[Zr+3].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C23H27.C12H7Si.Zr/c2*1-5-17(4)20-14-19-10-8-12-22(23(19)15-20)21-11-7-6-9-18(21)13-16(2)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h2*6-12,14-17H,5,13H2,1-4H3;1-7H;/q3*-1;+3
InChIKeyIJSMJPLYJLJQPJ-UHFFFAOYSA-N
MW877.44 g/mol
LogP15.00
Rot. Bonds10

About CID 173190370

CID 173190370 (PubChem CID 173190370) has the molecular formula C58H61SiZr and a molecular weight of 877.44 g/mol.

Molecular Properties

Compound NameCID 173190370
PubChem CID173190370
Molecular FormulaC58H61SiZr
Molecular Weight877.44 g/mol
Exact Mass875.36
IUPAC Name—
SMILESCCC(C)c1cc2c(-c3ccccc3CC(C)C)cccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3CC(C)C)cccc2[cH-]1.[Zr+3].[c-]1cccc2c1[Si]c1ccccc1-2
InChIInChI=1S/2C23H27.C12H7Si.Zr/c2*1-5-17(4)20-14-19-10-8-12-22(23(19)15-20)21-11-7-6-9-18(21)13-16(2)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h2*6-12,14-17H,5,13H2,1-4H3;1-7H;/q3*-1;+3
InChIKeyIJSMJPLYJLJQPJ-UHFFFAOYSA-N
XLogP15.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.44
LogP ≤ 515.00
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 173190370?
The IUPAC name of CID 173190370 (CID 173190370) is not available.
What is the SMILES notation for CID 173190370?
The canonical SMILES for CID 173190370 is CCC(C)c1cc2c(-c3ccccc3CC(C)C)cccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3CC(C)C)cccc2[cH-]1.[Zr+3].[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 173190370?
The InChIKey is IJSMJPLYJLJQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H27.C12H7Si.Zr/c2*1-5-17(4)20-14-19-10-8-12-22(23(19)15-20)21-11-7-6-9-18(21)13-16(2)3;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;/h2*6-12,14-17H,5,13H2,1-4H3;1-7H;/q3*-1;+3.
What are the key properties of CID 173190370?
CID 173190370 has a molecular weight of 877.44 g/mol, XLogP of 15.00, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173190370 is sourced from PubChem (CID 173190370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).