CID 87631904

C42H50Cl2SiZr-4 — CID 87631904

IUPAC—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCc1cc(-c2ccccc2)c2cc(C)[cH-]c2c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C22H25.C18H17.2CH3.2ClH.Si.Zr/c1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-3-14-11-16-9-13(2)10-17(16)18(12-14)15-7-5-4-6-8-15;;;;;;/h6-15H,1-5H3;4-12H,3H2,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyUGLHCWKXLLATKY-UHFFFAOYSA-N
MW745.08 g/mol
LogP13.10
Rot. Bonds4

About CID 87631904

CID 87631904 (PubChem CID 87631904) has the molecular formula C42H50Cl2SiZr-4 and a molecular weight of 745.08 g/mol.

Molecular Properties

Compound NameCID 87631904
PubChem CID87631904
Molecular FormulaC42H50Cl2SiZr-4
Molecular Weight745.08 g/mol
Exact Mass742.21
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCc1cc(-c2ccccc2)c2cc(C)[cH-]c2c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C22H25.C18H17.2CH3.2ClH.Si.Zr/c1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-3-14-11-16-9-13(2)10-17(16)18(12-14)15-7-5-4-6-8-15;;;;;;/h6-15H,1-5H3;4-12H,3H2,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyUGLHCWKXLLATKY-UHFFFAOYSA-N
XLogP13.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.08
LogP ≤ 513.10
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'}

Analyze CID 87631904 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 87508781
CID 87508781
CID 87633332
CID 87633332
CID 87188626
CID 87188626
CID 87633136
CID 87633136
CID 87188345
CID 87188345
CID 87188427
CID 87188427
CID 87188978
CID 87188978
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
CID 87188187
CID 87188856
CID 87188856
CID 173103967
CID 173103967
CID 87935490
CID 87935490
4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879324

Frequently Asked Questions

What is the IUPAC name of CID 87631904?
The IUPAC name of CID 87631904 (CID 87631904) is not available.
What is the SMILES notation for CID 87631904?
The canonical SMILES for CID 87631904 is CC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCc1cc(-c2ccccc2)c2cc(C)[cH-]c2c1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87631904?
The InChIKey is UGLHCWKXLLATKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25.C18H17.2CH3.2ClH.Si.Zr/c1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-3-14-11-16-9-13(2)10-17(16)18(12-14)15-7-5-4-6-8-15;;;;;;/h6-15H,1-5H3;4-12H,3H2,1-2H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87631904?
CID 87631904 has a molecular weight of 745.08 g/mol, XLogP of 13.10, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87631904 is sourced from PubChem (CID 87631904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).