CID 87188626

C48H62Cl2SiZr-4 — CID 87188626

IUPAC—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)ccc(C(C)(C)C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C24H29.C22H25.2CH3.2ClH.Si.Zr/c1-16-14-20-19(12-13-22(21(20)15-16)24(5,6)7)17-8-10-18(11-9-17)23(2,3)4;1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;;;;;;/h8-15H,1-7H3;6-15H,1-5H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyCQMGPYKUTWVEOE-UHFFFAOYSA-N
MW829.24 g/mol
LogP15.14
Rot. Bonds3

About CID 87188626

CID 87188626 (PubChem CID 87188626) has the molecular formula C48H62Cl2SiZr-4 and a molecular weight of 829.24 g/mol.

Molecular Properties

Compound NameCID 87188626
PubChem CID87188626
Molecular FormulaC48H62Cl2SiZr-4
Molecular Weight829.24 g/mol
Exact Mass826.31
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)ccc(C(C)(C)C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C24H29.C22H25.2CH3.2ClH.Si.Zr/c1-16-14-20-19(12-13-22(21(20)15-16)24(5,6)7)17-8-10-18(11-9-17)23(2,3)4;1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;;;;;;/h8-15H,1-7H3;6-15H,1-5H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyCQMGPYKUTWVEOE-UHFFFAOYSA-N
XLogP15.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.24
LogP ≤ 515.14
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

4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of CID 87188626?
The IUPAC name of CID 87188626 (CID 87188626) is not available.
What is the SMILES notation for CID 87188626?
The canonical SMILES for CID 87188626 is CC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)ccc(C(C)(C)C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87188626?
The InChIKey is CQMGPYKUTWVEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29.C22H25.2CH3.2ClH.Si.Zr/c1-16-14-20-19(12-13-22(21(20)15-16)24(5,6)7)17-8-10-18(11-9-17)23(2,3)4;1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;;;;;;/h8-15H,1-7H3;6-15H,1-5H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87188626?
CID 87188626 has a molecular weight of 829.24 g/mol, XLogP of 15.14, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87188626 is sourced from PubChem (CID 87188626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).