CID 87188198

C40H48Cl2SSiZr-4 — CID 87188198

IUPAC—
SMILESCC(C)C1=CC2=C(c3ccc(C(C)(C)C)cc3)C(C)SC2=[C-]1.Cc1cc2c(-c3ccccc3)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C21H25S.C17H15.2CH3.2ClH.Si.Zr/c1-13(2)16-11-18-19(12-16)22-14(3)20(18)15-7-9-17(10-8-15)21(4,5)6;1-12-10-16-13(2)8-9-15(17(16)11-12)14-6-4-3-5-7-14;;;;;;/h7-11,13-14H,1-6H3;3-11H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyUGGOOIODQXJITA-UHFFFAOYSA-N
MW751.11 g/mol
LogP12.36
Rot. Bonds3

About CID 87188198

CID 87188198 (PubChem CID 87188198) has the molecular formula C40H48Cl2SSiZr-4 and a molecular weight of 751.11 g/mol.

Molecular Properties

Compound NameCID 87188198
PubChem CID87188198
Molecular FormulaC40H48Cl2SSiZr-4
Molecular Weight751.11 g/mol
Exact Mass748.17
IUPAC Name—
SMILESCC(C)C1=CC2=C(c3ccc(C(C)(C)C)cc3)C(C)SC2=[C-]1.Cc1cc2c(-c3ccccc3)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C21H25S.C17H15.2CH3.2ClH.Si.Zr/c1-13(2)16-11-18-19(12-16)22-14(3)20(18)15-7-9-17(10-8-15)21(4,5)6;1-12-10-16-13(2)8-9-15(17(16)11-12)14-6-4-3-5-7-14;;;;;;/h7-11,13-14H,1-6H3;3-11H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyUGGOOIODQXJITA-UHFFFAOYSA-N
XLogP12.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.11
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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CID 87188837
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CID 87188519
CID 87188738
CID 87188738
CID 87188273
CID 87188273
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 87142215
CID 87142215
CID 87188626
CID 87188626
CID 87188345
CID 87188345
CID 87188427
CID 87188427
CID 87142271
CID 87142271

Frequently Asked Questions

What is the IUPAC name of CID 87188198?
The IUPAC name of CID 87188198 (CID 87188198) is not available.
What is the SMILES notation for CID 87188198?
The canonical SMILES for CID 87188198 is CC(C)C1=CC2=C(c3ccc(C(C)(C)C)cc3)C(C)SC2=[C-]1.Cc1cc2c(-c3ccccc3)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87188198?
The InChIKey is UGGOOIODQXJITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25S.C17H15.2CH3.2ClH.Si.Zr/c1-13(2)16-11-18-19(12-16)22-14(3)20(18)15-7-9-17(10-8-15)21(4,5)6;1-12-10-16-13(2)8-9-15(17(16)11-12)14-6-4-3-5-7-14;;;;;;/h7-11,13-14H,1-6H3;3-11H,1-2H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87188198?
CID 87188198 has a molecular weight of 751.11 g/mol, XLogP of 12.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87188198 is sourced from PubChem (CID 87188198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).