CID 173246129

C36H37Cl2SiZr-3 — CID 173246129

IUPAC—
SMILESC[Si]C.Cc1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.Cl[Zr]Cl.[c-]1ccccc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C19H19.C9H7.C6H5.C2H6Si.2ClH.Zr/c1-13(2)15-7-9-16(10-8-15)18-6-4-5-17-11-14(3)12-19(17)18;1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-5-3-1;1-3-2;;;/h4-13H,1-3H3;1-7H;1-5H;1-2H3;2*1H;/q3*-1;;;;+2/p-2
InChIKeyJEFSIVWQYSAOHM-UHFFFAOYSA-L
MW659.91 g/mol
LogP11.87
Rot. Bonds2

About CID 173246129

CID 173246129 (PubChem CID 173246129) has the molecular formula C36H37Cl2SiZr-3 and a molecular weight of 659.91 g/mol.

Molecular Properties

Compound NameCID 173246129
PubChem CID173246129
Molecular FormulaC36H37Cl2SiZr-3
Molecular Weight659.91 g/mol
Exact Mass657.11
IUPAC Name—
SMILESC[Si]C.Cc1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.Cl[Zr]Cl.[c-]1ccccc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C19H19.C9H7.C6H5.C2H6Si.2ClH.Zr/c1-13(2)15-7-9-16(10-8-15)18-6-4-5-17-11-14(3)12-19(17)18;1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-5-3-1;1-3-2;;;/h4-13H,1-3H3;1-7H;1-5H;1-2H3;2*1H;/q3*-1;;;;+2/p-2
InChIKeyJEFSIVWQYSAOHM-UHFFFAOYSA-L
XLogP11.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.91
LogP ≤ 511.87
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

CID 173246479
CID 173246479
CID 173246475
CID 173246475
bis(1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));dichloride
CID 23369269
CID 173246869
CID 173246869
CID 173246127
CID 173246127
CID 173246204
CID 173246204
dichlorozirconium;2-methyl-4-phenyl-1H-inden-1-ide
CID 173091185
CID 173246865
CID 173246865
dichlorozirconium;2-methyl-4-(4-methylphenyl)-1H-inden-1-ide
CID 173228625
CID 173266360
CID 173266360
CID 173246768
CID 173246768
CID 173192733
CID 173192733

Frequently Asked Questions

What is the IUPAC name of CID 173246129?
The IUPAC name of CID 173246129 (CID 173246129) is not available.
What is the SMILES notation for CID 173246129?
The canonical SMILES for CID 173246129 is C[Si]C.Cc1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.Cl[Zr]Cl.[c-]1ccccc1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173246129?
The InChIKey is JEFSIVWQYSAOHM-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H19.C9H7.C6H5.C2H6Si.2ClH.Zr/c1-13(2)15-7-9-16(10-8-15)18-6-4-5-17-11-14(3)12-19(17)18;1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-5-3-1;1-3-2;;;/h4-13H,1-3H3;1-7H;1-5H;1-2H3;2*1H;/q3*-1;;;;+2/p-2.
What are the key properties of CID 173246129?
CID 173246129 has a molecular weight of 659.91 g/mol, XLogP of 11.87, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173246129 is sourced from PubChem (CID 173246129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).