CID 87476987

C56H62Cl2SiZr-4 — CID 87476987

IUPAC—
SMILESCl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc2cc(-c3cccc4[cH-]c(CC5CCCCCC5)cc34)ccc2c1.c1ccc2cc(-c3cccc4[cH-]c(CC5CCCCCC5)cc34)ccc2c1
InChIInChI=1S/2C27H27.2CH3.2ClH.Si.Zr/c2*1-2-4-9-20(8-3-1)16-21-17-24-12-7-13-26(27(24)18-21)25-15-14-22-10-5-6-11-23(22)19-25;;;;;;/h2*5-7,10-15,17-20H,1-4,8-9,16H2;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyZOQNWIOMXBMNFB-UHFFFAOYSA-N
MW925.33 g/mol
LogP17.14
Rot. Bonds6

About CID 87476987

CID 87476987 (PubChem CID 87476987) has the molecular formula C56H62Cl2SiZr-4 and a molecular weight of 925.33 g/mol.

Molecular Properties

Compound NameCID 87476987
PubChem CID87476987
Molecular FormulaC56H62Cl2SiZr-4
Molecular Weight925.33 g/mol
Exact Mass922.31
IUPAC Name—
SMILESCl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc2cc(-c3cccc4[cH-]c(CC5CCCCCC5)cc34)ccc2c1.c1ccc2cc(-c3cccc4[cH-]c(CC5CCCCCC5)cc34)ccc2c1
InChIInChI=1S/2C27H27.2CH3.2ClH.Si.Zr/c2*1-2-4-9-20(8-3-1)16-21-17-24-12-7-13-26(27(24)18-21)25-15-14-22-10-5-6-11-23(22)19-25;;;;;;/h2*5-7,10-15,17-20H,1-4,8-9,16H2;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyZOQNWIOMXBMNFB-UHFFFAOYSA-N
XLogP17.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.33
LogP ≤ 517.14
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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Related Compounds

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1-[2-(cycloheptylmethyl)-1H-inden-1-id-4-yl]naphthalene;dichlorozirconium
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CID 87473370
CID 87147489
CID 87147489
CID 87474134
CID 87474134
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Frequently Asked Questions

What is the IUPAC name of CID 87476987?
The IUPAC name of CID 87476987 (CID 87476987) is not available.
What is the SMILES notation for CID 87476987?
The canonical SMILES for CID 87476987 is Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc2cc(-c3cccc4[cH-]c(CC5CCCCCC5)cc34)ccc2c1.c1ccc2cc(-c3cccc4[cH-]c(CC5CCCCCC5)cc34)ccc2c1.
What is the InChIKey of CID 87476987?
The InChIKey is ZOQNWIOMXBMNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H27.2CH3.2ClH.Si.Zr/c2*1-2-4-9-20(8-3-1)16-21-17-24-12-7-13-26(27(24)18-21)25-15-14-22-10-5-6-11-23(22)19-25;;;;;;/h2*5-7,10-15,17-20H,1-4,8-9,16H2;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87476987?
CID 87476987 has a molecular weight of 925.33 g/mol, XLogP of 17.14, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87476987 is sourced from PubChem (CID 87476987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).