CID 173178098

C48H60Cl2SiZr — CID 173178098

IUPAC—
SMILESCCC(C)c1cc2c(-c3ccccc3C(C)C)c(C)ccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3C(C)C)c(C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C23H27.C2H6Si.2ClH.Zr/c2*1-6-16(4)19-13-18-12-11-17(5)23(22(18)14-19)21-10-8-7-9-20(21)15(2)3;1-3-2;;;/h2*7-16H,6H2,1-5H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyOLYQEZDKZDZMIQ-UHFFFAOYSA-L
MW827.22 g/mol
LogP16.51
Rot. Bonds8

About CID 173178098

CID 173178098 (PubChem CID 173178098) has the molecular formula C48H60Cl2SiZr and a molecular weight of 827.22 g/mol.

Molecular Properties

Compound NameCID 173178098
PubChem CID173178098
Molecular FormulaC48H60Cl2SiZr
Molecular Weight827.22 g/mol
Exact Mass824.29
IUPAC Name—
SMILESCCC(C)c1cc2c(-c3ccccc3C(C)C)c(C)ccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3C(C)C)c(C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/2C23H27.C2H6Si.2ClH.Zr/c2*1-6-16(4)19-13-18-12-11-17(5)23(22(18)14-19)21-10-8-7-9-20(21)15(2)3;1-3-2;;;/h2*7-16H,6H2,1-5H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyOLYQEZDKZDZMIQ-UHFFFAOYSA-L
XLogP16.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.22
LogP ≤ 516.51
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

2-butan-2-yl-5-ethyl-4-(2-propan-2-ylphenyl)-1H-inden-1-ide;dichlorozirconium
CID 87884167
CID 173178211
CID 173178211
CID 173178839
CID 173178839
dichlorozirconium;5-methyl-4-(2-propan-2-ylphenyl)-2-propyl-1H-inden-1-ide
CID 87884080
CID 173178343
CID 173178343
CID 173190423
CID 173190423
CID 173190100
CID 173190100
CID 173178220
CID 173178220
CID 173178878
CID 173178878
CID 173178397
CID 173178397
CID 87866692
CID 87866692
CID 87702732
CID 87702732

Frequently Asked Questions

What is the IUPAC name of CID 173178098?
The IUPAC name of CID 173178098 (CID 173178098) is not available.
What is the SMILES notation for CID 173178098?
The canonical SMILES for CID 173178098 is CCC(C)c1cc2c(-c3ccccc3C(C)C)c(C)ccc2[cH-]1.CCC(C)c1cc2c(-c3ccccc3C(C)C)c(C)ccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173178098?
The InChIKey is OLYQEZDKZDZMIQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H27.C2H6Si.2ClH.Zr/c2*1-6-16(4)19-13-18-12-11-17(5)23(22(18)14-19)21-10-8-7-9-20(21)15(2)3;1-3-2;;;/h2*7-16H,6H2,1-5H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173178098?
CID 173178098 has a molecular weight of 827.22 g/mol, XLogP of 16.51, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173178098 is sourced from PubChem (CID 173178098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).