CID 173103967

C44H46Cl2SiZr — CID 173103967

IUPAC—
SMILESCC(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C22H19.C20H21.C2H6Si.2ClH.Zr/c1-15(2)18-13-17-9-6-12-21(22(17)14-18)20-11-5-8-16-7-3-4-10-19(16)20;1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4;1-3-2;;;/h3-15H,1-2H3;5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyHOLULLSVXJQVDV-UHFFFAOYSA-L
MW765.07 g/mol
LogP14.50
Rot. Bonds3

About CID 173103967

CID 173103967 (PubChem CID 173103967) has the molecular formula C44H46Cl2SiZr and a molecular weight of 765.07 g/mol.

Molecular Properties

Compound NameCID 173103967
PubChem CID173103967
Molecular FormulaC44H46Cl2SiZr
Molecular Weight765.07 g/mol
Exact Mass762.18
IUPAC Name—
SMILESCC(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C22H19.C20H21.C2H6Si.2ClH.Zr/c1-15(2)18-13-17-9-6-12-21(22(17)14-18)20-11-5-8-16-7-3-4-10-19(16)20;1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4;1-3-2;;;/h3-15H,1-2H3;5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyHOLULLSVXJQVDV-UHFFFAOYSA-L
XLogP14.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.07
LogP ≤ 514.50
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 173103967?
The IUPAC name of CID 173103967 (CID 173103967) is not available.
What is the SMILES notation for CID 173103967?
The canonical SMILES for CID 173103967 is CC(C)c1cc2c(-c3cccc4ccccc34)cccc2[cH-]1.C[Si]C.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173103967?
The InChIKey is HOLULLSVXJQVDV-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H19.C20H21.C2H6Si.2ClH.Zr/c1-15(2)18-13-17-9-6-12-21(22(17)14-18)20-11-5-8-16-7-3-4-10-19(16)20;1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4;1-3-2;;;/h3-15H,1-2H3;5-13H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173103967?
CID 173103967 has a molecular weight of 765.07 g/mol, XLogP of 14.50, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173103967 is sourced from PubChem (CID 173103967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).