CID 87674597

C44H54Cl2SiZr-4 — CID 87674597

IUPAC—
SMILESCCC(C)c1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C22H25.C20H21.2CH3.2ClH.Si.Zr/c1-5-16(4)20-13-19-7-6-8-21(22(19)14-20)18-11-9-17(10-12-18)15(2)3;1-4-15-12-18-6-5-7-19(20(18)13-15)17-10-8-16(9-11-17)14(2)3;;;;;;/h6-16H,5H2,1-4H3;5-14H,4H2,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyUGWUFPMBYYRUCG-UHFFFAOYSA-N
MW773.13 g/mol
LogP14.13
Rot. Bonds7

About CID 87674597

CID 87674597 (PubChem CID 87674597) has the molecular formula C44H54Cl2SiZr-4 and a molecular weight of 773.13 g/mol.

Molecular Properties

Compound NameCID 87674597
PubChem CID87674597
Molecular FormulaC44H54Cl2SiZr-4
Molecular Weight773.13 g/mol
Exact Mass770.24
IUPAC Name—
SMILESCCC(C)c1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C22H25.C20H21.2CH3.2ClH.Si.Zr/c1-5-16(4)20-13-19-7-6-8-21(22(19)14-20)18-11-9-17(10-12-18)15(2)3;1-4-15-12-18-6-5-7-19(20(18)13-15)17-10-8-16(9-11-17)14(2)3;;;;;;/h6-16H,5H2,1-4H3;5-14H,4H2,1-3H3;2*1H3;2*1H;;/q4*-1;;;;
InChIKeyUGWUFPMBYYRUCG-UHFFFAOYSA-N
XLogP14.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.13
LogP ≤ 514.13
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 87935572
CID 87935572
2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-butan-2-ylphenyl)-2-ethyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 161411683
CID 87935613
CID 87935613
CID 87633332
CID 87633332
CID 173134566
CID 173134566
dimethylsilylidenezirconium(2+);[4-(2-ethyl-1H-inden-1-id-4-yl)phenyl]-trimethylsilane;2-pentan-2-yl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;dichloride
CID 161008419
CID 87823190
CID 87823190
CID 173133885
CID 173133885
2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);[4-(2-ethyl-1H-inden-1-id-4-yl)phenyl]-trimethylsilane;dichloride
CID 157437879
CID 87674428
CID 87674428
4-(4-butan-2-ylphenyl)-2-methyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);2-pentan-2-yl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;dichloride
CID 160692321
CID 22508000
CID 22508000

Frequently Asked Questions

What is the IUPAC name of CID 87674597?
The IUPAC name of CID 87674597 (CID 87674597) is not available.
What is the SMILES notation for CID 87674597?
The canonical SMILES for CID 87674597 is CCC(C)c1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.Cl.Cl.[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 87674597?
The InChIKey is UGWUFPMBYYRUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25.C20H21.2CH3.2ClH.Si.Zr/c1-5-16(4)20-13-19-7-6-8-21(22(19)14-20)18-11-9-17(10-12-18)15(2)3;1-4-15-12-18-6-5-7-19(20(18)13-15)17-10-8-16(9-11-17)14(2)3;;;;;;/h6-16H,5H2,1-4H3;5-14H,4H2,1-3H3;2*1H3;2*1H;;/q4*-1;;;;.
What are the key properties of CID 87674597?
CID 87674597 has a molecular weight of 773.13 g/mol, XLogP of 14.13, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87674597 is sourced from PubChem (CID 87674597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).