CID 87831042

C36H30Cl2SiZr — CID 87831042

IUPAC—
SMILESCc1[cH-]c2cc([Si](C)C)c(C3C=Cc4ccccc43)c(-c3ccccc3)c2c1C1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C36H30Si.2ClH.Zr/c1-23-21-27-22-32(37(2)3)36(31-20-18-25-12-8-10-16-29(25)31)34(26-13-5-4-6-14-26)35(27)33(23)30-19-17-24-11-7-9-15-28(24)30;;;/h4-22,30-31H,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyYZBBQRBCVADETH-UHFFFAOYSA-L
MW652.85 g/mol
LogP2.82
Rot. Bonds4

About CID 87831042

CID 87831042 (PubChem CID 87831042) has the molecular formula C36H30Cl2SiZr and a molecular weight of 652.85 g/mol.

Molecular Properties

Compound NameCID 87831042
PubChem CID87831042
Molecular FormulaC36H30Cl2SiZr
Molecular Weight652.85 g/mol
Exact Mass650.05
IUPAC Name—
SMILESCc1[cH-]c2cc([Si](C)C)c(C3C=Cc4ccccc43)c(-c3ccccc3)c2c1C1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C36H30Si.2ClH.Zr/c1-23-21-27-22-32(37(2)3)36(31-20-18-25-12-8-10-16-29(25)31)34(26-13-5-4-6-14-26)35(27)33(23)30-19-17-24-11-7-9-15-28(24)30;;;/h4-22,30-31H,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyYZBBQRBCVADETH-UHFFFAOYSA-L
XLogP2.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.85
LogP ≤ 52.82
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 87831042?
The IUPAC name of CID 87831042 (CID 87831042) is not available.
What is the SMILES notation for CID 87831042?
The canonical SMILES for CID 87831042 is Cc1[cH-]c2cc([Si](C)C)c(C3C=Cc4ccccc43)c(-c3ccccc3)c2c1C1C=Cc2ccccc21.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of CID 87831042?
The InChIKey is YZBBQRBCVADETH-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H30Si.2ClH.Zr/c1-23-21-27-22-32(37(2)3)36(31-20-18-25-12-8-10-16-29(25)31)34(26-13-5-4-6-14-26)35(27)33(23)30-19-17-24-11-7-9-15-28(24)30;;;/h4-22,30-31H,1-3H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of CID 87831042?
CID 87831042 has a molecular weight of 652.85 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87831042 is sourced from PubChem (CID 87831042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).