CID 87188409

C41H48Cl2SiZr-4 — CID 87188409

IUPAC—
SMILESCc1cc2c(-c3cccc(C)c3C)ccc(C)c2[cH-]1.Cc1cccc(-c2cccc3[cH-]c(C(C)C)cc23)c1C.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C20H21.C19H19.2CH3.2ClH.Si.Zr/c1-13(2)17-11-16-8-6-10-19(20(16)12-17)18-9-5-7-14(3)15(18)4;1-12-10-18-14(3)8-9-17(19(18)11-12)16-7-5-6-13(2)15(16)4;;;;;;/h5-13H,1-4H3;5-11H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyJPHIGVZJRBIBLW-UHFFFAOYSA-N
MW731.05 g/mol
LogP12.79
Rot. Bonds3

About CID 87188409

CID 87188409 (PubChem CID 87188409) has the molecular formula C41H48Cl2SiZr-4 and a molecular weight of 731.05 g/mol.

Molecular Properties

Compound NameCID 87188409
PubChem CID87188409
Molecular FormulaC41H48Cl2SiZr-4
Molecular Weight731.05 g/mol
Exact Mass728.20
IUPAC Name—
SMILESCc1cc2c(-c3cccc(C)c3C)ccc(C)c2[cH-]1.Cc1cccc(-c2cccc3[cH-]c(C(C)C)cc23)c1C.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C20H21.C19H19.2CH3.2ClH.Si.Zr/c1-13(2)17-11-16-8-6-10-19(20(16)12-17)18-9-5-7-14(3)15(18)4;1-12-10-18-14(3)8-9-17(19(18)11-12)16-7-5-6-13(2)15(16)4;;;;;;/h5-13H,1-4H3;5-11H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyJPHIGVZJRBIBLW-UHFFFAOYSA-N
XLogP12.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.05
LogP ≤ 512.79
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

CID 87188683
CID 87188683
CID 87188856
CID 87188856
CID 87188426
CID 87188426
CID 173027319
CID 173027319
CID 87189232
CID 87189232
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 173198730
CID 173198730
2-propan-2-yl-4-(2,3,4-trimethylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride
CID 162237339
CID 87188940
CID 87188940
CID 87188626
CID 87188626
CID 87188724
CID 87188724

Frequently Asked Questions

What is the IUPAC name of CID 87188409?
The IUPAC name of CID 87188409 (CID 87188409) is not available.
What is the SMILES notation for CID 87188409?
The canonical SMILES for CID 87188409 is Cc1cc2c(-c3cccc(C)c3C)ccc(C)c2[cH-]1.Cc1cccc(-c2cccc3[cH-]c(C(C)C)cc23)c1C.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87188409?
The InChIKey is JPHIGVZJRBIBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21.C19H19.2CH3.2ClH.Si.Zr/c1-13(2)17-11-16-8-6-10-19(20(16)12-17)18-9-5-7-14(3)15(18)4;1-12-10-18-14(3)8-9-17(19(18)11-12)16-7-5-6-13(2)15(16)4;;;;;;/h5-13H,1-4H3;5-11H,1-4H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87188409?
CID 87188409 has a molecular weight of 731.05 g/mol, XLogP of 12.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87188409 is sourced from PubChem (CID 87188409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).