CID 87188856

C44H54Cl2SiZr-4 — CID 87188856

IUPAC—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(C)c(C)c3C)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C22H25.C20H21.2CH3.2ClH.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;1-12-10-19-14(3)7-9-18(20(19)11-12)17-8-6-13(2)15(4)16(17)5;;;;;;/h6-15H,1-5H3;6-11H,1-5H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyRNJUKFRRYGAPSB-UHFFFAOYSA-N
MW773.13 g/mol
LogP13.78
Rot. Bonds3

About CID 87188856

CID 87188856 (PubChem CID 87188856) has the molecular formula C44H54Cl2SiZr-4 and a molecular weight of 773.13 g/mol.

Molecular Properties

Compound NameCID 87188856
PubChem CID87188856
Molecular FormulaC44H54Cl2SiZr-4
Molecular Weight773.13 g/mol
Exact Mass770.24
IUPAC Name—
SMILESCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(C)c(C)c3C)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C22H25.C20H21.2CH3.2ClH.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;1-12-10-19-14(3)7-9-18(20(19)11-12)17-8-6-13(2)15(4)16(17)5;;;;;;/h6-15H,1-5H3;6-11H,1-5H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyRNJUKFRRYGAPSB-UHFFFAOYSA-N
XLogP13.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.13
LogP ≤ 513.78
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 87188856?
The IUPAC name of CID 87188856 (CID 87188856) is not available.
What is the SMILES notation for CID 87188856?
The canonical SMILES for CID 87188856 is CC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(C)c(C)c3C)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87188856?
The InChIKey is RNJUKFRRYGAPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25.C20H21.2CH3.2ClH.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;1-12-10-19-14(3)7-9-18(20(19)11-12)17-8-6-13(2)15(4)16(17)5;;;;;;/h6-15H,1-5H3;6-11H,1-5H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87188856?
CID 87188856 has a molecular weight of 773.13 g/mol, XLogP of 13.78, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87188856 is sourced from PubChem (CID 87188856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).