CID 173294470

C84H96Cl6Si2Zr3 — CID 173294470

IUPAC—
SMILESCC(C)Cc1cc2c(C#CC(C)(C)C)cccc2[cH-]1.CC(C)Cc1cc2c(C#CC(C)(C)C)cccc2[cH-]1.CC(C)Cc1cc2c(C#Cc3ccccc3)cccc2[cH-]1.CC(C)Cc1cc2c(C#Cc3ccccc3)cccc2[cH-]1.C[Si]C.C[Si]C.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr]Cl
InChIInChI=1S/2C21H19.2C19H23.2C2H6Si.6ClH.3Zr/c2*1-16(2)13-18-14-20-10-6-9-19(21(20)15-18)12-11-17-7-4-3-5-8-17;2*1-14(2)11-15-12-17-8-6-7-16(18(17)13-15)9-10-19(3,4)5;2*1-3-2;;;;;;;;;/h2*3-10,14-16H,13H2,1-2H3;2*6-8,12-14H,11H2,1-5H3;2*1-2H3;6*1H;;;/q4*-1;;;;;;;;;+2;2*+4/p-6
InChIKeyIGDDQHSHHSPAFX-UHFFFAOYSA-H
MW1648.25 g/mol
LogP26.33
Rot. Bonds8

About CID 173294470

CID 173294470 (PubChem CID 173294470) has the molecular formula C84H96Cl6Si2Zr3 and a molecular weight of 1648.25 g/mol.

Molecular Properties

Compound NameCID 173294470
PubChem CID173294470
Molecular FormulaC84H96Cl6Si2Zr3
Molecular Weight1648.25 g/mol
Exact Mass1640.23
IUPAC Name—
SMILESCC(C)Cc1cc2c(C#CC(C)(C)C)cccc2[cH-]1.CC(C)Cc1cc2c(C#CC(C)(C)C)cccc2[cH-]1.CC(C)Cc1cc2c(C#Cc3ccccc3)cccc2[cH-]1.CC(C)Cc1cc2c(C#Cc3ccccc3)cccc2[cH-]1.C[Si]C.C[Si]C.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr]Cl
InChIInChI=1S/2C21H19.2C19H23.2C2H6Si.6ClH.3Zr/c2*1-16(2)13-18-14-20-10-6-9-19(21(20)15-18)12-11-17-7-4-3-5-8-17;2*1-14(2)11-15-12-17-8-6-7-16(18(17)13-15)9-10-19(3,4)5;2*1-3-2;;;;;;;;;/h2*3-10,14-16H,13H2,1-2H3;2*6-8,12-14H,11H2,1-5H3;2*1-2H3;6*1H;;;/q4*-1;;;;;;;;;+2;2*+4/p-6
InChIKeyIGDDQHSHHSPAFX-UHFFFAOYSA-H
XLogP26.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001648.25
LogP ≤ 526.33
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173294470?
The IUPAC name of CID 173294470 (CID 173294470) is not available.
What is the SMILES notation for CID 173294470?
The canonical SMILES for CID 173294470 is CC(C)Cc1cc2c(C#CC(C)(C)C)cccc2[cH-]1.CC(C)Cc1cc2c(C#CC(C)(C)C)cccc2[cH-]1.CC(C)Cc1cc2c(C#Cc3ccccc3)cccc2[cH-]1.CC(C)Cc1cc2c(C#Cc3ccccc3)cccc2[cH-]1.C[Si]C.C[Si]C.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr]Cl.
What is the InChIKey of CID 173294470?
The InChIKey is IGDDQHSHHSPAFX-UHFFFAOYSA-H. The full InChI is InChI=1S/2C21H19.2C19H23.2C2H6Si.6ClH.3Zr/c2*1-16(2)13-18-14-20-10-6-9-19(21(20)15-18)12-11-17-7-4-3-5-8-17;2*1-14(2)11-15-12-17-8-6-7-16(18(17)13-15)9-10-19(3,4)5;2*1-3-2;;;;;;;;;/h2*3-10,14-16H,13H2,1-2H3;2*6-8,12-14H,11H2,1-5H3;2*1-2H3;6*1H;;;/q4*-1;;;;;;;;;+2;2*+4/p-6.
What are the key properties of CID 173294470?
CID 173294470 has a molecular weight of 1648.25 g/mol, XLogP of 26.33, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173294470 is sourced from PubChem (CID 173294470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).