CID 87142215

C46H42Cl2SiZr-4 — CID 87142215

IUPAC—
SMILESCc1cc2c(-c3ccccc3)ccc(-c3ccccc3)c2[cH-]1.Cc1cc2c(-c3ccccc3)ccc(-c3ccccc3)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C22H17.2CH3.2ClH.Si.Zr/c2*1-16-14-21-19(17-8-4-2-5-9-17)12-13-20(22(21)15-16)18-10-6-3-7-11-18;;;;;;/h2*2-15H,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyYXCBBFKHQHXWJX-UHFFFAOYSA-N
MW785.06 g/mol
LogP13.76
Rot. Bonds4

About CID 87142215

CID 87142215 (PubChem CID 87142215) has the molecular formula C46H42Cl2SiZr-4 and a molecular weight of 785.06 g/mol.

Molecular Properties

Compound NameCID 87142215
PubChem CID87142215
Molecular FormulaC46H42Cl2SiZr-4
Molecular Weight785.06 g/mol
Exact Mass782.15
IUPAC Name—
SMILESCc1cc2c(-c3ccccc3)ccc(-c3ccccc3)c2[cH-]1.Cc1cc2c(-c3ccccc3)ccc(-c3ccccc3)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C22H17.2CH3.2ClH.Si.Zr/c2*1-16-14-21-19(17-8-4-2-5-9-17)12-13-20(22(21)15-16)18-10-6-3-7-11-18;;;;;;/h2*2-15H,1H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyYXCBBFKHQHXWJX-UHFFFAOYSA-N
XLogP13.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.06
LogP ≤ 513.76
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 87142215?
The IUPAC name of CID 87142215 (CID 87142215) is not available.
What is the SMILES notation for CID 87142215?
The canonical SMILES for CID 87142215 is Cc1cc2c(-c3ccccc3)ccc(-c3ccccc3)c2[cH-]1.Cc1cc2c(-c3ccccc3)ccc(-c3ccccc3)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87142215?
The InChIKey is YXCBBFKHQHXWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H17.2CH3.2ClH.Si.Zr/c2*1-16-14-21-19(17-8-4-2-5-9-17)12-13-20(22(21)15-16)18-10-6-3-7-11-18;;;;;;/h2*2-15H,1H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87142215?
CID 87142215 has a molecular weight of 785.06 g/mol, XLogP of 13.76, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87142215 is sourced from PubChem (CID 87142215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).