CID 173178804

C35H38Cl2SiZr-4 — CID 173178804

IUPAC—
SMILESCl[Zr]Cl.[CH2-]CCCCCCC.[CH3-].[Si].c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/2C13H9.C8H17.CH3.2ClH.Si.Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-5-7-8-6-4-2;;;;;/h2*1-9H;1,3-8H2,2H3;1H3;2*1H;;/q4*-1;;;;+2/p-2
InChIKeyKQYZGYZJVKWWQB-UHFFFAOYSA-L
MW648.91 g/mol
LogP12.05
Rot. Bonds5

About CID 173178804

CID 173178804 (PubChem CID 173178804) has the molecular formula C35H38Cl2SiZr-4 and a molecular weight of 648.91 g/mol.

Molecular Properties

Compound NameCID 173178804
PubChem CID173178804
Molecular FormulaC35H38Cl2SiZr-4
Molecular Weight648.91 g/mol
Exact Mass646.12
IUPAC Name—
SMILESCl[Zr]Cl.[CH2-]CCCCCCC.[CH3-].[Si].c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/2C13H9.C8H17.CH3.2ClH.Si.Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-5-7-8-6-4-2;;;;;/h2*1-9H;1,3-8H2,2H3;1H3;2*1H;;/q4*-1;;;;+2/p-2
InChIKeyKQYZGYZJVKWWQB-UHFFFAOYSA-L
XLogP12.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.91
LogP ≤ 512.05
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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Frequently Asked Questions

What is the IUPAC name of CID 173178804?
The IUPAC name of CID 173178804 (CID 173178804) is not available.
What is the SMILES notation for CID 173178804?
The canonical SMILES for CID 173178804 is Cl[Zr]Cl.[CH2-]CCCCCCC.[CH3-].[Si].c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 173178804?
The InChIKey is KQYZGYZJVKWWQB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H9.C8H17.CH3.2ClH.Si.Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-5-7-8-6-4-2;;;;;/h2*1-9H;1,3-8H2,2H3;1H3;2*1H;;/q4*-1;;;;+2/p-2.
What are the key properties of CID 173178804?
CID 173178804 has a molecular weight of 648.91 g/mol, XLogP of 12.05, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178804 is sourced from PubChem (CID 173178804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).