CID 173172607

C41H37Cl2SiZr-3 — CID 173172607

IUPAC—
SMILESCc1cc2c(-c3ccccc3)c(C)ccc2[cH-]1.Cc1cc2c(-c3ccccc3)c(C)ccc2[cH-]1.[CH2-]c1ccccc1.[Cl-].[Cl-].[Si]=[Zr+2]
InChIInChI=1S/2C17H15.C7H7.2ClH.Si.Zr/c2*1-12-10-15-9-8-13(2)17(16(15)11-12)14-6-4-3-5-7-14;1-7-5-3-2-4-6-7;;;;/h2*3-11H,1-2H3;2-6H,1H2;2*1H;;/q3*-1;;;;+2/p-2
InChIKeyZDENOCJVYJLIFI-UHFFFAOYSA-L
MW719.96 g/mol
LogP5.18
Rot. Bonds2

About CID 173172607

CID 173172607 (PubChem CID 173172607) has the molecular formula C41H37Cl2SiZr-3 and a molecular weight of 719.96 g/mol.

Molecular Properties

Compound NameCID 173172607
PubChem CID173172607
Molecular FormulaC41H37Cl2SiZr-3
Molecular Weight719.96 g/mol
Exact Mass717.11
IUPAC Name—
SMILESCc1cc2c(-c3ccccc3)c(C)ccc2[cH-]1.Cc1cc2c(-c3ccccc3)c(C)ccc2[cH-]1.[CH2-]c1ccccc1.[Cl-].[Cl-].[Si]=[Zr+2]
InChIInChI=1S/2C17H15.C7H7.2ClH.Si.Zr/c2*1-12-10-15-9-8-13(2)17(16(15)11-12)14-6-4-3-5-7-14;1-7-5-3-2-4-6-7;;;;/h2*3-11H,1-2H3;2-6H,1H2;2*1H;;/q3*-1;;;;+2/p-2
InChIKeyZDENOCJVYJLIFI-UHFFFAOYSA-L
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.96
LogP ≤ 55.18
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 173172607?
The IUPAC name of CID 173172607 (CID 173172607) is not available.
What is the SMILES notation for CID 173172607?
The canonical SMILES for CID 173172607 is Cc1cc2c(-c3ccccc3)c(C)ccc2[cH-]1.Cc1cc2c(-c3ccccc3)c(C)ccc2[cH-]1.[CH2-]c1ccccc1.[Cl-].[Cl-].[Si]=[Zr+2].
What is the InChIKey of CID 173172607?
The InChIKey is ZDENOCJVYJLIFI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H15.C7H7.2ClH.Si.Zr/c2*1-12-10-15-9-8-13(2)17(16(15)11-12)14-6-4-3-5-7-14;1-7-5-3-2-4-6-7;;;;/h2*3-11H,1-2H3;2-6H,1H2;2*1H;;/q3*-1;;;;+2/p-2.
What are the key properties of CID 173172607?
CID 173172607 has a molecular weight of 719.96 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173172607 is sourced from PubChem (CID 173172607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).