CID 173187176

C42H48Cl2SiZr — CID 173187176

IUPAC—
SMILESC[Si]C.Cc1cc(C)cc(-c2cccc3[cH-]c(C(C)C)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(C(C)C)cc23)c1.Cl[Zr+2]Cl
InChIInChI=1S/2C20H21.C2H6Si.2ClH.Zr/c2*1-13(2)17-11-16-6-5-7-19(20(16)12-17)18-9-14(3)8-15(4)10-18;1-3-2;;;/h2*5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyGDZIPEZWIWFKMX-UHFFFAOYSA-L
MW743.06 g/mol
LogP14.10
Rot. Bonds4

About CID 173187176

CID 173187176 (PubChem CID 173187176) has the molecular formula C42H48Cl2SiZr and a molecular weight of 743.06 g/mol.

Molecular Properties

Compound NameCID 173187176
PubChem CID173187176
Molecular FormulaC42H48Cl2SiZr
Molecular Weight743.06 g/mol
Exact Mass740.19
IUPAC Name—
SMILESC[Si]C.Cc1cc(C)cc(-c2cccc3[cH-]c(C(C)C)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(C(C)C)cc23)c1.Cl[Zr+2]Cl
InChIInChI=1S/2C20H21.C2H6Si.2ClH.Zr/c2*1-13(2)17-11-16-6-5-7-19(20(16)12-17)18-9-14(3)8-15(4)10-18;1-3-2;;;/h2*5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyGDZIPEZWIWFKMX-UHFFFAOYSA-L
XLogP14.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.06
LogP ≤ 514.10
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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Frequently Asked Questions

What is the IUPAC name of CID 173187176?
The IUPAC name of CID 173187176 (CID 173187176) is not available.
What is the SMILES notation for CID 173187176?
The canonical SMILES for CID 173187176 is C[Si]C.Cc1cc(C)cc(-c2cccc3[cH-]c(C(C)C)cc23)c1.Cc1cc(C)cc(-c2cccc3[cH-]c(C(C)C)cc23)c1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173187176?
The InChIKey is GDZIPEZWIWFKMX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H21.C2H6Si.2ClH.Zr/c2*1-13(2)17-11-16-6-5-7-19(20(16)12-17)18-9-14(3)8-15(4)10-18;1-3-2;;;/h2*5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173187176?
CID 173187176 has a molecular weight of 743.06 g/mol, XLogP of 14.10, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173187176 is sourced from PubChem (CID 173187176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).