CID 173246401

C46H56Cl2SiZr — CID 173246401

IUPAC—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]ccc23)cc1.CCCCCCc1ccc(-c2cccc3[cH-]c(CCCC)cc23)cc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C25H31.C19H19.C2H6Si.2ClH.Zr/c1-3-5-7-8-11-20-14-16-22(17-15-20)24-13-9-12-23-18-21(10-6-4-2)19-25(23)24;1-19(2,3)16-12-10-15(11-13-16)18-9-5-7-14-6-4-8-17(14)18;1-3-2;;;/h9,12-19H,3-8,10-11H2,1-2H3;4-13H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyROBAMHRRJWOIGG-UHFFFAOYSA-L
MW799.17 g/mol
LogP15.38
Rot. Bonds10

About CID 173246401

CID 173246401 (PubChem CID 173246401) has the molecular formula C46H56Cl2SiZr and a molecular weight of 799.17 g/mol.

Molecular Properties

Compound NameCID 173246401
PubChem CID173246401
Molecular FormulaC46H56Cl2SiZr
Molecular Weight799.17 g/mol
Exact Mass796.26
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]ccc23)cc1.CCCCCCc1ccc(-c2cccc3[cH-]c(CCCC)cc23)cc1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C25H31.C19H19.C2H6Si.2ClH.Zr/c1-3-5-7-8-11-20-14-16-22(17-15-20)24-13-9-12-23-18-21(10-6-4-2)19-25(23)24;1-19(2,3)16-12-10-15(11-13-16)18-9-5-7-14-6-4-8-17(14)18;1-3-2;;;/h9,12-19H,3-8,10-11H2,1-2H3;4-13H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyROBAMHRRJWOIGG-UHFFFAOYSA-L
XLogP15.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.17
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide)
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bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
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CID 173192486
CID 173192486
CID 87508406
CID 87508406
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride
CID 22990524
CID 173246127
CID 173246127
CID 173246039
CID 173246039
CID 173192644
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CID 173246204
CID 173246204

Frequently Asked Questions

What is the IUPAC name of CID 173246401?
The IUPAC name of CID 173246401 (CID 173246401) is not available.
What is the SMILES notation for CID 173246401?
The canonical SMILES for CID 173246401 is CC(C)(C)c1ccc(-c2cccc3[cH-]ccc23)cc1.CCCCCCc1ccc(-c2cccc3[cH-]c(CCCC)cc23)cc1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173246401?
The InChIKey is ROBAMHRRJWOIGG-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H31.C19H19.C2H6Si.2ClH.Zr/c1-3-5-7-8-11-20-14-16-22(17-15-20)24-13-9-12-23-18-21(10-6-4-2)19-25(23)24;1-19(2,3)16-12-10-15(11-13-16)18-9-5-7-14-6-4-8-17(14)18;1-3-2;;;/h9,12-19H,3-8,10-11H2,1-2H3;4-13H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173246401?
CID 173246401 has a molecular weight of 799.17 g/mol, XLogP of 15.38, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173246401 is sourced from PubChem (CID 173246401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).