CID 173098186

C40H44Cl2SiZr — CID 173098186

IUPAC—
SMILESCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1ccc(-c2cccc3[cH-]c(C)cc23)cc1.Cl[Zr+2]Cl
InChIInChI=1S/C21H23.C17H15.C2H6Si.2ClH.Zr/c1-5-15-13-17-7-6-8-19(20(17)14-15)16-9-11-18(12-10-16)21(2,3)4;1-12-6-8-14(9-7-12)16-5-3-4-15-10-13(2)11-17(15)16;1-3-2;;;/h6-14H,5H2,1-4H3;3-11H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyUYUVHBWDIIRZHC-UHFFFAOYSA-L
MW715.01 g/mol
LogP13.09
Rot. Bonds3

About CID 173098186

CID 173098186 (PubChem CID 173098186) has the molecular formula C40H44Cl2SiZr and a molecular weight of 715.01 g/mol.

Molecular Properties

Compound NameCID 173098186
PubChem CID173098186
Molecular FormulaC40H44Cl2SiZr
Molecular Weight715.01 g/mol
Exact Mass712.16
IUPAC Name—
SMILESCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1ccc(-c2cccc3[cH-]c(C)cc23)cc1.Cl[Zr+2]Cl
InChIInChI=1S/C21H23.C17H15.C2H6Si.2ClH.Zr/c1-5-15-13-17-7-6-8-19(20(17)14-15)16-9-11-18(12-10-16)21(2,3)4;1-12-6-8-14(9-7-12)16-5-3-4-15-10-13(2)11-17(15)16;1-3-2;;;/h6-14H,5H2,1-4H3;3-11H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyUYUVHBWDIIRZHC-UHFFFAOYSA-L
XLogP13.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.01
LogP ≤ 513.09
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 173098186?
The IUPAC name of CID 173098186 (CID 173098186) is not available.
What is the SMILES notation for CID 173098186?
The canonical SMILES for CID 173098186 is CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cc1ccc(-c2cccc3[cH-]c(C)cc23)cc1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173098186?
The InChIKey is UYUVHBWDIIRZHC-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H23.C17H15.C2H6Si.2ClH.Zr/c1-5-15-13-17-7-6-8-19(20(17)14-15)16-9-11-18(12-10-16)21(2,3)4;1-12-6-8-14(9-7-12)16-5-3-4-15-10-13(2)11-17(15)16;1-3-2;;;/h6-14H,5H2,1-4H3;3-11H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173098186?
CID 173098186 has a molecular weight of 715.01 g/mol, XLogP of 13.09, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173098186 is sourced from PubChem (CID 173098186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).