CID 87633332

C46H58Cl2SiZr-4 — CID 87633332

IUPAC—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cc(C)cc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C22H25.2CH3.2ClH.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;1-6-16-13-18-11-15(2)12-20(21(18)14-16)17-7-9-19(10-8-17)22(3,4)5;;;;;;/h6-15H,1-5H3;7-14H,6H2,1-5H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyVJIMHVXRYAIIMC-UHFFFAOYSA-N
MW801.19 g/mol
LogP14.40
Rot. Bonds4

About CID 87633332

CID 87633332 (PubChem CID 87633332) has the molecular formula C46H58Cl2SiZr-4 and a molecular weight of 801.19 g/mol.

Molecular Properties

Compound NameCID 87633332
PubChem CID87633332
Molecular FormulaC46H58Cl2SiZr-4
Molecular Weight801.19 g/mol
Exact Mass798.28
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cc(C)cc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/2C22H25.2CH3.2ClH.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;1-6-16-13-18-11-15(2)12-20(21(18)14-16)17-7-9-19(10-8-17)22(3,4)5;;;;;;/h6-15H,1-5H3;7-14H,6H2,1-5H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyVJIMHVXRYAIIMC-UHFFFAOYSA-N
XLogP14.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.19
LogP ≤ 514.40
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 87633332 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 87631904
CID 87631904
CID 87633136
CID 87633136
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879331
CID 87935572
CID 87935572
CID 87508781
CID 87508781
CID 87674597
CID 87674597
bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);carbanide;ethylidenezirconium(2+);dichloride
CID 87996054
CID 87188345
CID 87188345
CID 87188427
CID 87188427
CID 87188626
CID 87188626
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
CID 152758320
CID 87508406
CID 87508406

Frequently Asked Questions

What is the IUPAC name of CID 87633332?
The IUPAC name of CID 87633332 (CID 87633332) is not available.
What is the SMILES notation for CID 87633332?
The canonical SMILES for CID 87633332 is CC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cc(C)cc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87633332?
The InChIKey is VJIMHVXRYAIIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H25.2CH3.2ClH.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;1-6-16-13-18-11-15(2)12-20(21(18)14-16)17-7-9-19(10-8-17)22(3,4)5;;;;;;/h6-15H,1-5H3;7-14H,6H2,1-5H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87633332?
CID 87633332 has a molecular weight of 801.19 g/mol, XLogP of 14.40, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87633332 is sourced from PubChem (CID 87633332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).