CID 87147489

C74H70Cl2SiZr-4 — CID 87147489

IUPAC—
SMILESCl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc2c(-c3ccc(-c4cccc5ccccc45)c4[cH-]c(CC5CCCCC5)cc34)cccc2c1.c1ccc2c(-c3ccc(-c4cccc5ccccc45)c4[cH-]c(CC5CCCCC5)cc34)cccc2c1
InChIInChI=1S/2C36H31.2CH3.2ClH.Si.Zr/c2*1-2-10-25(11-3-1)22-26-23-35-33(31-18-8-14-27-12-4-6-16-29(27)31)20-21-34(36(35)24-26)32-19-9-15-28-13-5-7-17-30(28)32;;;;;;/h2*4-9,12-21,23-25H,1-3,10-11,22H2;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyVOLPVGPJQDWYOI-UHFFFAOYSA-N
MW1149.59 g/mol
LogP22.00
Rot. Bonds8

About CID 87147489

CID 87147489 (PubChem CID 87147489) has the molecular formula C74H70Cl2SiZr-4 and a molecular weight of 1149.59 g/mol.

Molecular Properties

Compound NameCID 87147489
PubChem CID87147489
Molecular FormulaC74H70Cl2SiZr-4
Molecular Weight1149.59 g/mol
Exact Mass1146.37
IUPAC Name—
SMILESCl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc2c(-c3ccc(-c4cccc5ccccc45)c4[cH-]c(CC5CCCCC5)cc34)cccc2c1.c1ccc2c(-c3ccc(-c4cccc5ccccc45)c4[cH-]c(CC5CCCCC5)cc34)cccc2c1
InChIInChI=1S/2C36H31.2CH3.2ClH.Si.Zr/c2*1-2-10-25(11-3-1)22-26-23-35-33(31-18-8-14-27-12-4-6-16-29(27)31)20-21-34(36(35)24-26)32-19-9-15-28-13-5-7-17-30(28)32;;;;;;/h2*4-9,12-21,23-25H,1-3,10-11,22H2;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyVOLPVGPJQDWYOI-UHFFFAOYSA-N
XLogP22.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.59
LogP ≤ 522.00
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 87147489?
The IUPAC name of CID 87147489 (CID 87147489) is not available.
What is the SMILES notation for CID 87147489?
The canonical SMILES for CID 87147489 is Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].c1ccc2c(-c3ccc(-c4cccc5ccccc45)c4[cH-]c(CC5CCCCC5)cc34)cccc2c1.c1ccc2c(-c3ccc(-c4cccc5ccccc45)c4[cH-]c(CC5CCCCC5)cc34)cccc2c1.
What is the InChIKey of CID 87147489?
The InChIKey is VOLPVGPJQDWYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C36H31.2CH3.2ClH.Si.Zr/c2*1-2-10-25(11-3-1)22-26-23-35-33(31-18-8-14-27-12-4-6-16-29(27)31)20-21-34(36(35)24-26)32-19-9-15-28-13-5-7-17-30(28)32;;;;;;/h2*4-9,12-21,23-25H,1-3,10-11,22H2;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87147489?
CID 87147489 has a molecular weight of 1149.59 g/mol, XLogP of 22.00, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87147489 is sourced from PubChem (CID 87147489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).