CID 173134162

C47H56Cl2SiZr — CID 173134162

IUPAC—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]c(C4CCCC4)cc23)cc1.CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C24H27.C21H23.C2H6Si.2ClH.Zr/c1-24(2,3)21-13-11-18(12-14-21)22-10-6-9-19-15-20(16-23(19)22)17-7-4-5-8-17;1-5-15-13-17-7-6-8-19(20(17)14-15)16-9-11-18(12-10-16)21(2,3)4;1-3-2;;;/h6,9-17H,4-5,7-8H2,1-3H3;6-14H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyAEDXJXHQSLKWBP-UHFFFAOYSA-L
MW811.18 g/mol
LogP15.43
Rot. Bonds4

About CID 173134162

CID 173134162 (PubChem CID 173134162) has the molecular formula C47H56Cl2SiZr and a molecular weight of 811.18 g/mol.

Molecular Properties

Compound NameCID 173134162
PubChem CID173134162
Molecular FormulaC47H56Cl2SiZr
Molecular Weight811.18 g/mol
Exact Mass808.26
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]c(C4CCCC4)cc23)cc1.CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C24H27.C21H23.C2H6Si.2ClH.Zr/c1-24(2,3)21-13-11-18(12-14-21)22-10-6-9-19-15-20(16-23(19)22)17-7-4-5-8-17;1-5-15-13-17-7-6-8-19(20(17)14-15)16-9-11-18(12-10-16)21(2,3)4;1-3-2;;;/h6,9-17H,4-5,7-8H2,1-3H3;6-14H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyAEDXJXHQSLKWBP-UHFFFAOYSA-L
XLogP15.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.18
LogP ≤ 515.43
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 173133604
CID 173133604
CID 173134157
CID 173134157
CID 173175646
CID 173175646
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;2-cyclohexyl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 158632331
CID 173098186
CID 173098186
CID 173133721
CID 173133721
CID 173133772
CID 173133772
CID 173027346
CID 173027346
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
CID 152758320
CID 173027515
CID 173027515
CID 173098301
CID 173098301
CID 173246133
CID 173246133

Frequently Asked Questions

What is the IUPAC name of CID 173134162?
The IUPAC name of CID 173134162 (CID 173134162) is not available.
What is the SMILES notation for CID 173134162?
The canonical SMILES for CID 173134162 is CC(C)(C)c1ccc(-c2cccc3[cH-]c(C4CCCC4)cc23)cc1.CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173134162?
The InChIKey is AEDXJXHQSLKWBP-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H27.C21H23.C2H6Si.2ClH.Zr/c1-24(2,3)21-13-11-18(12-14-21)22-10-6-9-19-15-20(16-23(19)22)17-7-4-5-8-17;1-5-15-13-17-7-6-8-19(20(17)14-15)16-9-11-18(12-10-16)21(2,3)4;1-3-2;;;/h6,9-17H,4-5,7-8H2,1-3H3;6-14H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173134162?
CID 173134162 has a molecular weight of 811.18 g/mol, XLogP of 15.43, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173134162 is sourced from PubChem (CID 173134162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).