CID 173098253

C37H38Cl2SiZr — CID 173098253

IUPAC—
SMILESCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.C[Si]C.Cc1ccc(-c2cccc3[cH-]c(C)cc23)cc1.Cl[Zr+2]Cl
InChIInChI=1S/C18H17.C17H15.C2H6Si.2ClH.Zr/c1-3-14-11-16-5-4-6-17(18(16)12-14)15-9-7-13(2)8-10-15;1-12-6-8-14(9-7-12)16-5-3-4-15-10-13(2)11-17(15)16;1-3-2;;;/h4-12H,3H2,1-2H3;3-11H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyIRFZKJOLFFOTRD-UHFFFAOYSA-L
MW672.93 g/mol
LogP12.10
Rot. Bonds3

About CID 173098253

CID 173098253 (PubChem CID 173098253) has the molecular formula C37H38Cl2SiZr and a molecular weight of 672.93 g/mol.

Molecular Properties

Compound NameCID 173098253
PubChem CID173098253
Molecular FormulaC37H38Cl2SiZr
Molecular Weight672.93 g/mol
Exact Mass670.12
IUPAC Name—
SMILESCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.C[Si]C.Cc1ccc(-c2cccc3[cH-]c(C)cc23)cc1.Cl[Zr+2]Cl
InChIInChI=1S/C18H17.C17H15.C2H6Si.2ClH.Zr/c1-3-14-11-16-5-4-6-17(18(16)12-14)15-9-7-13(2)8-10-15;1-12-6-8-14(9-7-12)16-5-3-4-15-10-13(2)11-17(15)16;1-3-2;;;/h4-12H,3H2,1-2H3;3-11H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyIRFZKJOLFFOTRD-UHFFFAOYSA-L
XLogP12.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.93
LogP ≤ 512.10
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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Related Compounds

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CID 173098551

Frequently Asked Questions

What is the IUPAC name of CID 173098253?
The IUPAC name of CID 173098253 (CID 173098253) is not available.
What is the SMILES notation for CID 173098253?
The canonical SMILES for CID 173098253 is CCc1cc2c(-c3ccc(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 173098253?
The InChIKey is IRFZKJOLFFOTRD-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H17.C17H15.C2H6Si.2ClH.Zr/c1-3-14-11-16-5-4-6-17(18(16)12-14)15-9-7-13(2)8-10-15;1-12-6-8-14(9-7-12)16-5-3-4-15-10-13(2)11-17(15)16;1-3-2;;;/h4-12H,3H2,1-2H3;3-11H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173098253?
CID 173098253 has a molecular weight of 672.93 g/mol, XLogP of 12.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173098253 is sourced from PubChem (CID 173098253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).