CID 87142246

C58H62Cl2SiZr-4 — CID 87142246

IUPAC—
SMILESCl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc(-c2ccc(-c3ccccc3)c3[cH-]c(CC4CCCCC4)cc23)cc1.c1ccc(-c2ccc(-c3ccccc3)c3[cH-]c(CC4CCCCC4)cc23)cc1
InChIInChI=1S/2C28H27.2CH3.2ClH.Si.Zr/c2*1-4-10-21(11-5-1)18-22-19-27-25(23-12-6-2-7-13-23)16-17-26(28(27)20-22)24-14-8-3-9-15-24;;;;;;/h2*2-3,6-9,12-17,19-21H,1,4-5,10-11,18H2;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyRFFVBIMFXOBHBW-UHFFFAOYSA-N
MW949.35 g/mol
LogP17.39
Rot. Bonds8

About CID 87142246

CID 87142246 (PubChem CID 87142246) has the molecular formula C58H62Cl2SiZr-4 and a molecular weight of 949.35 g/mol.

Molecular Properties

Compound NameCID 87142246
PubChem CID87142246
Molecular FormulaC58H62Cl2SiZr-4
Molecular Weight949.35 g/mol
Exact Mass946.31
IUPAC Name—
SMILESCl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc(-c2ccc(-c3ccccc3)c3[cH-]c(CC4CCCCC4)cc23)cc1.c1ccc(-c2ccc(-c3ccccc3)c3[cH-]c(CC4CCCCC4)cc23)cc1
InChIInChI=1S/2C28H27.2CH3.2ClH.Si.Zr/c2*1-4-10-21(11-5-1)18-22-19-27-25(23-12-6-2-7-13-23)16-17-26(28(27)20-22)24-14-8-3-9-15-24;;;;;;/h2*2-3,6-9,12-17,19-21H,1,4-5,10-11,18H2;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyRFFVBIMFXOBHBW-UHFFFAOYSA-N
XLogP17.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.35
LogP ≤ 517.39
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 87142246?
The IUPAC name of CID 87142246 (CID 87142246) is not available.
What is the SMILES notation for CID 87142246?
The canonical SMILES for CID 87142246 is Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc(-c2ccc(-c3ccccc3)c3[cH-]c(CC4CCCCC4)cc23)cc1.c1ccc(-c2ccc(-c3ccccc3)c3[cH-]c(CC4CCCCC4)cc23)cc1.
What is the InChIKey of CID 87142246?
The InChIKey is RFFVBIMFXOBHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H27.2CH3.2ClH.Si.Zr/c2*1-4-10-21(11-5-1)18-22-19-27-25(23-12-6-2-7-13-23)16-17-26(28(27)20-22)24-14-8-3-9-15-24;;;;;;/h2*2-3,6-9,12-17,19-21H,1,4-5,10-11,18H2;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87142246?
CID 87142246 has a molecular weight of 949.35 g/mol, XLogP of 17.39, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87142246 is sourced from PubChem (CID 87142246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).