CID 173098268

C39H42Cl2SiZr — CID 173098268

IUPAC—
SMILESCCc1cc2c(-c3cc(C)cc(C)c3)cccc2[cH-]1.C[Si]C.Cc1cc(C)cc(-c2cccc3[cH-]c(C)cc23)c1.Cl[Zr+2]Cl
InChIInChI=1S/C19H19.C18H17.C2H6Si.2ClH.Zr/c1-4-15-11-16-6-5-7-18(19(16)12-15)17-9-13(2)8-14(3)10-17;1-12-7-13(2)10-16(9-12)17-6-4-5-15-8-14(3)11-18(15)17;1-3-2;;;/h5-12H,4H2,1-3H3;4-11H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyGEYDDFHQIXLRGI-UHFFFAOYSA-L
MW700.98 g/mol
LogP12.72
Rot. Bonds3

About CID 173098268

CID 173098268 (PubChem CID 173098268) has the molecular formula C39H42Cl2SiZr and a molecular weight of 700.98 g/mol.

Molecular Properties

Compound NameCID 173098268
PubChem CID173098268
Molecular FormulaC39H42Cl2SiZr
Molecular Weight700.98 g/mol
Exact Mass698.15
IUPAC Name—
SMILESCCc1cc2c(-c3cc(C)cc(C)c3)cccc2[cH-]1.C[Si]C.Cc1cc(C)cc(-c2cccc3[cH-]c(C)cc23)c1.Cl[Zr+2]Cl
InChIInChI=1S/C19H19.C18H17.C2H6Si.2ClH.Zr/c1-4-15-11-16-6-5-7-18(19(16)12-15)17-9-13(2)8-14(3)10-17;1-12-7-13(2)10-16(9-12)17-6-4-5-15-8-14(3)11-18(15)17;1-3-2;;;/h5-12H,4H2,1-3H3;4-11H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyGEYDDFHQIXLRGI-UHFFFAOYSA-L
XLogP12.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.98
LogP ≤ 512.72
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 173098268?
The IUPAC name of CID 173098268 (CID 173098268) is not available.
What is the SMILES notation for CID 173098268?
The canonical SMILES for CID 173098268 is CCc1cc2c(-c3cc(C)cc(C)c3)cccc2[cH-]1.C[Si]C.Cc1cc(C)cc(-c2cccc3[cH-]c(C)cc23)c1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173098268?
The InChIKey is GEYDDFHQIXLRGI-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H19.C18H17.C2H6Si.2ClH.Zr/c1-4-15-11-16-6-5-7-18(19(16)12-15)17-9-13(2)8-14(3)10-17;1-12-7-13(2)10-16(9-12)17-6-4-5-15-8-14(3)11-18(15)17;1-3-2;;;/h5-12H,4H2,1-3H3;4-11H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173098268?
CID 173098268 has a molecular weight of 700.98 g/mol, XLogP of 12.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173098268 is sourced from PubChem (CID 173098268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).