CID 173197869

C50H40Cl2SiZr-4 — CID 173197869

IUPAC—
SMILESCc1cc2c(-c3c4ccccc4cc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3c4ccccc4cc4ccccc34)cccc2[cH-]1.[CH3-].[CH3-].[Cl-].[Cl-].[Si].[Zr+2]
InChIInChI=1S/2C24H17.2CH3.2ClH.Si.Zr/c2*1-16-13-17-9-6-12-22(23(17)14-16)24-20-10-4-2-7-18(20)15-19-8-3-5-11-21(19)24;;;;;;/h2*2-15H,1H3;2*1H3;2*1H;;/q4*-1;;;;+2/p-2
InChIKeyZUEXQIOTFZYXMP-UHFFFAOYSA-L
MW831.09 g/mol
LogP8.21
Rot. Bonds2

About CID 173197869

CID 173197869 (PubChem CID 173197869) has the molecular formula C50H40Cl2SiZr-4 and a molecular weight of 831.09 g/mol.

Molecular Properties

Compound NameCID 173197869
PubChem CID173197869
Molecular FormulaC50H40Cl2SiZr-4
Molecular Weight831.09 g/mol
Exact Mass828.13
IUPAC Name—
SMILESCc1cc2c(-c3c4ccccc4cc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3c4ccccc4cc4ccccc34)cccc2[cH-]1.[CH3-].[CH3-].[Cl-].[Cl-].[Si].[Zr+2]
InChIInChI=1S/2C24H17.2CH3.2ClH.Si.Zr/c2*1-16-13-17-9-6-12-22(23(17)14-16)24-20-10-4-2-7-18(20)15-19-8-3-5-11-21(19)24;;;;;;/h2*2-15H,1H3;2*1H3;2*1H;;/q4*-1;;;;+2/p-2
InChIKeyZUEXQIOTFZYXMP-UHFFFAOYSA-L
XLogP8.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.09
LogP ≤ 58.21
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173197869?
The IUPAC name of CID 173197869 (CID 173197869) is not available.
What is the SMILES notation for CID 173197869?
The canonical SMILES for CID 173197869 is Cc1cc2c(-c3c4ccccc4cc4ccccc34)cccc2[cH-]1.Cc1cc2c(-c3c4ccccc4cc4ccccc34)cccc2[cH-]1.[CH3-].[CH3-].[Cl-].[Cl-].[Si].[Zr+2].
What is the InChIKey of CID 173197869?
The InChIKey is ZUEXQIOTFZYXMP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H17.2CH3.2ClH.Si.Zr/c2*1-16-13-17-9-6-12-22(23(17)14-16)24-20-10-4-2-7-18(20)15-19-8-3-5-11-21(19)24;;;;;;/h2*2-15H,1H3;2*1H3;2*1H;;/q4*-1;;;;+2/p-2.
What are the key properties of CID 173197869?
CID 173197869 has a molecular weight of 831.09 g/mol, XLogP of 8.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173197869 is sourced from PubChem (CID 173197869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).