CID 173133607

C51H60Cl2SiZr — CID 173133607

IUPAC—
SMILESCCCC(C)c1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C26H27.C23H27.C2H6Si.2ClH.Zr/c1-17-9-22-3-2-4-24(25(22)10-17)21-5-7-23(8-6-21)26-14-18-11-19(15-26)13-20(12-18)16-26;1-5-7-17(4)21-14-20-8-6-9-22(23(20)15-21)19-12-10-18(11-13-19)16(2)3;1-3-2;;;/h2-10,18-20H,11-16H2,1H3;6,8-17H,5,7H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyOZQXAGCRTAQOHN-UHFFFAOYSA-L
MW863.26 g/mol
LogP16.42
Rot. Bonds7

About CID 173133607

CID 173133607 (PubChem CID 173133607) has the molecular formula C51H60Cl2SiZr and a molecular weight of 863.26 g/mol.

Molecular Properties

Compound NameCID 173133607
PubChem CID173133607
Molecular FormulaC51H60Cl2SiZr
Molecular Weight863.26 g/mol
Exact Mass860.29
IUPAC Name—
SMILESCCCC(C)c1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C26H27.C23H27.C2H6Si.2ClH.Zr/c1-17-9-22-3-2-4-24(25(22)10-17)21-5-7-23(8-6-21)26-14-18-11-19(15-26)13-20(12-18)16-26;1-5-7-17(4)21-14-20-8-6-9-22(23(20)15-21)19-12-10-18(11-13-19)16(2)3;1-3-2;;;/h2-10,18-20H,11-16H2,1H3;6,8-17H,5,7H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyOZQXAGCRTAQOHN-UHFFFAOYSA-L
XLogP16.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.26
LogP ≤ 516.42
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

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dimethylsilylidenezirconium(2+);1-[4-(2-ethyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-pentan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride
CID 158781544
dimethylsilylidenezirconium(2+);1-[4-(2-methyl-1H-inden-1-id-4-yl)phenyl]adamantane;1-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]adamantane;dichloride
CID 158262342
CID 173124274
CID 173124274
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 173134566
CID 173134566
CID 173133885
CID 173133885
CID 173133926
CID 173133926
CID 173072882
CID 173072882

Frequently Asked Questions

What is the IUPAC name of CID 173133607?
The IUPAC name of CID 173133607 (CID 173133607) is not available.
What is the SMILES notation for CID 173133607?
The canonical SMILES for CID 173133607 is CCCC(C)c1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173133607?
The InChIKey is OZQXAGCRTAQOHN-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H27.C23H27.C2H6Si.2ClH.Zr/c1-17-9-22-3-2-4-24(25(22)10-17)21-5-7-23(8-6-21)26-14-18-11-19(15-26)13-20(12-18)16-26;1-5-7-17(4)21-14-20-8-6-9-22(23(20)15-21)19-12-10-18(11-13-19)16(2)3;1-3-2;;;/h2-10,18-20H,11-16H2,1H3;6,8-17H,5,7H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173133607?
CID 173133607 has a molecular weight of 863.26 g/mol, XLogP of 16.42, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173133607 is sourced from PubChem (CID 173133607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).