CID 173246133

C38H40Cl2SiZr — CID 173246133

IUPAC—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]ccc23)cc1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C19H19.C17H15.C2H6Si.2ClH.Zr/c1-19(2,3)16-12-10-15(11-13-16)18-9-5-7-14-6-4-8-17(14)18;1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;1-3-2;;;/h4-13H,1-3H3;3-12H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyBQKGFYHDPIOIOB-UHFFFAOYSA-L
MW686.95 g/mol
LogP12.47
Rot. Bonds3

About CID 173246133

CID 173246133 (PubChem CID 173246133) has the molecular formula C38H40Cl2SiZr and a molecular weight of 686.95 g/mol.

Molecular Properties

Compound NameCID 173246133
PubChem CID173246133
Molecular FormulaC38H40Cl2SiZr
Molecular Weight686.95 g/mol
Exact Mass684.13
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]ccc23)cc1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C19H19.C17H15.C2H6Si.2ClH.Zr/c1-19(2,3)16-12-10-15(11-13-16)18-9-5-7-14-6-4-8-17(14)18;1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;1-3-2;;;/h4-13H,1-3H3;3-12H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyBQKGFYHDPIOIOB-UHFFFAOYSA-L
XLogP12.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.95
LogP ≤ 512.47
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

4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride
CID 22990524
CID 173098186
CID 173098186
CID 173246401
CID 173246401
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
CID 152758320
CID 173098301
CID 173098301
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879331
CID 173246039
CID 173246039
CID 173134162
CID 173134162
CID 172998737
CID 172998737
CID 172999115
CID 172999115
dichlorozirconium;2-ethyl-4-phenyl-1H-inden-1-ide
CID 173177411
CID 172998756
CID 172998756

Frequently Asked Questions

What is the IUPAC name of CID 173246133?
The IUPAC name of CID 173246133 (CID 173246133) is not available.
What is the SMILES notation for CID 173246133?
The canonical SMILES for CID 173246133 is CC(C)(C)c1ccc(-c2cccc3[cH-]ccc23)cc1.CCc1cc2c(-c3ccccc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173246133?
The InChIKey is BQKGFYHDPIOIOB-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H19.C17H15.C2H6Si.2ClH.Zr/c1-19(2,3)16-12-10-15(11-13-16)18-9-5-7-14-6-4-8-17(14)18;1-2-13-11-15-9-6-10-16(17(15)12-13)14-7-4-3-5-8-14;1-3-2;;;/h4-13H,1-3H3;3-12H,2H2,1H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173246133?
CID 173246133 has a molecular weight of 686.95 g/mol, XLogP of 12.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173246133 is sourced from PubChem (CID 173246133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).