CID 173016227

C70H84SiZr — CID 173016227

IUPAC—
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)c3[cH-]c(CC4CCC4)cc23)cc1.CC(C)(C)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)c3[cH-]c(CC4CCC4)cc23)cc1.C[Si]C.[Zr+2]
InChIInChI=1S/2C34H39.C2H6Si.Zr/c2*1-33(2,3)27-14-10-25(11-15-27)29-18-19-30(26-12-16-28(17-13-26)34(4,5)6)32-22-24(21-31(29)32)20-23-8-7-9-23;1-3-2;/h2*10-19,21-23H,7-9,20H2,1-6H3;1-2H3;/q2*-1;;+2
InChIKeyLSTAHAIYBNBTDZ-UHFFFAOYSA-N
MW1044.75 g/mol
LogP20.44
Rot. Bonds8

About CID 173016227

CID 173016227 (PubChem CID 173016227) has the molecular formula C70H84SiZr and a molecular weight of 1044.75 g/mol.

Molecular Properties

Compound NameCID 173016227
PubChem CID173016227
Molecular FormulaC70H84SiZr
Molecular Weight1044.75 g/mol
Exact Mass1042.54
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)c3[cH-]c(CC4CCC4)cc23)cc1.CC(C)(C)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)c3[cH-]c(CC4CCC4)cc23)cc1.C[Si]C.[Zr+2]
InChIInChI=1S/2C34H39.C2H6Si.Zr/c2*1-33(2,3)27-14-10-25(11-15-27)29-18-19-30(26-12-16-28(17-13-26)34(4,5)6)32-22-24(21-31(29)32)20-23-8-7-9-23;1-3-2;/h2*10-19,21-23H,7-9,20H2,1-6H3;1-2H3;/q2*-1;;+2
InChIKeyLSTAHAIYBNBTDZ-UHFFFAOYSA-N
XLogP20.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.75
LogP ≤ 520.44
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 140555207
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CID 173016341
CID 173016341
CID 173016305
CID 173016305
CID 173016249
CID 173016249
CID 173016468
CID 173016468
CID 140555306
CID 140555306
CID 87142246
CID 87142246
CID 173088262
CID 173088262
CID 87323249
CID 87323249
CID 87142271
CID 87142271
CID 87142176
CID 87142176
CID 173016339
CID 173016339

Frequently Asked Questions

What is the IUPAC name of CID 173016227?
The IUPAC name of CID 173016227 (CID 173016227) is not available.
What is the SMILES notation for CID 173016227?
The canonical SMILES for CID 173016227 is CC(C)(C)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)c3[cH-]c(CC4CCC4)cc23)cc1.CC(C)(C)c1ccc(-c2ccc(-c3ccc(C(C)(C)C)cc3)c3[cH-]c(CC4CCC4)cc23)cc1.C[Si]C.[Zr+2].
What is the InChIKey of CID 173016227?
The InChIKey is LSTAHAIYBNBTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H39.C2H6Si.Zr/c2*1-33(2,3)27-14-10-25(11-15-27)29-18-19-30(26-12-16-28(17-13-26)34(4,5)6)32-22-24(21-31(29)32)20-23-8-7-9-23;1-3-2;/h2*10-19,21-23H,7-9,20H2,1-6H3;1-2H3;/q2*-1;;+2.
What are the key properties of CID 173016227?
CID 173016227 has a molecular weight of 1044.75 g/mol, XLogP of 20.44, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173016227 is sourced from PubChem (CID 173016227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).