CID 173246865

C42H49Cl2SiZr-3 — CID 173246865

IUPAC—
SMILESCCCCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr]Cl.[c-]1ccccc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C25H31.C9H7.C6H5.C2H6Si.2ClH.Zr/c1-5-6-7-8-10-19-17-21-11-9-12-23(24(21)18-19)20-13-15-22(16-14-20)25(2,3)4;1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-5-3-1;1-3-2;;;/h9,11-18H,5-8,10H2,1-4H3;1-7H;1-5H;1-2H3;2*1H;/q3*-1;;;;+2/p-2
InChIKeyDQVNCQLQTZYFCC-UHFFFAOYSA-L
MW744.07 g/mol
LogP13.85
Rot. Bonds6

About CID 173246865

CID 173246865 (PubChem CID 173246865) has the molecular formula C42H49Cl2SiZr-3 and a molecular weight of 744.07 g/mol.

Molecular Properties

Compound NameCID 173246865
PubChem CID173246865
Molecular FormulaC42H49Cl2SiZr-3
Molecular Weight744.07 g/mol
Exact Mass741.20
IUPAC Name—
SMILESCCCCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr]Cl.[c-]1ccccc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C25H31.C9H7.C6H5.C2H6Si.2ClH.Zr/c1-5-6-7-8-10-19-17-21-11-9-12-23(24(21)18-19)20-13-15-22(16-14-20)25(2,3)4;1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-5-3-1;1-3-2;;;/h9,11-18H,5-8,10H2,1-4H3;1-7H;1-5H;1-2H3;2*1H;/q3*-1;;;;+2/p-2
InChIKeyDQVNCQLQTZYFCC-UHFFFAOYSA-L
XLogP13.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.07
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 173246127
CID 173246127
CID 173246204
CID 173246204
CID 173246475
CID 173246475
CID 173246401
CID 173246401
CID 173246768
CID 173246768
CID 173246869
CID 173246869
bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 158666164
CID 173246129
CID 173246129
CID 173072952
CID 173072952
CID 173246133
CID 173246133
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
CID 152758320

Frequently Asked Questions

What is the IUPAC name of CID 173246865?
The IUPAC name of CID 173246865 (CID 173246865) is not available.
What is the SMILES notation for CID 173246865?
The canonical SMILES for CID 173246865 is CCCCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr]Cl.[c-]1ccccc1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173246865?
The InChIKey is DQVNCQLQTZYFCC-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H31.C9H7.C6H5.C2H6Si.2ClH.Zr/c1-5-6-7-8-10-19-17-21-11-9-12-23(24(21)18-19)20-13-15-22(16-14-20)25(2,3)4;1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-5-3-1;1-3-2;;;/h9,11-18H,5-8,10H2,1-4H3;1-7H;1-5H;1-2H3;2*1H;/q3*-1;;;;+2/p-2.
What are the key properties of CID 173246865?
CID 173246865 has a molecular weight of 744.07 g/mol, XLogP of 13.85, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173246865 is sourced from PubChem (CID 173246865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).