CID 173134566

C46H56Cl2SiZr — CID 173134566

IUPAC—
SMILESCCCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C24H29.C20H21.C2H6Si.2ClH.Zr/c1-6-8-17(2)20-15-19-9-7-10-22(23(19)16-20)18-11-13-21(14-12-18)24(3,4)5;1-4-15-12-18-6-5-7-19(20(18)13-15)17-10-8-16(9-11-17)14(2)3;1-3-2;;;/h7,9-17H,6,8H2,1-5H3;5-14H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNSQKIVOXQHHWJQ-UHFFFAOYSA-L
MW799.17 g/mol
LogP15.50
Rot. Bonds7

About CID 173134566

CID 173134566 (PubChem CID 173134566) has the molecular formula C46H56Cl2SiZr and a molecular weight of 799.17 g/mol.

Molecular Properties

Compound NameCID 173134566
PubChem CID173134566
Molecular FormulaC46H56Cl2SiZr
Molecular Weight799.17 g/mol
Exact Mass796.26
IUPAC Name—
SMILESCCCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl
InChIInChI=1S/C24H29.C20H21.C2H6Si.2ClH.Zr/c1-6-8-17(2)20-15-19-9-7-10-22(23(19)16-20)18-11-13-21(14-12-18)24(3,4)5;1-4-15-12-18-6-5-7-19(20(18)13-15)17-10-8-16(9-11-17)14(2)3;1-3-2;;;/h7,9-17H,6,8H2,1-5H3;5-14H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyNSQKIVOXQHHWJQ-UHFFFAOYSA-L
XLogP15.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.17
LogP ≤ 515.50
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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Related Compounds

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CID 173133885
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CID 173133652
CID 173098186
CID 173098186
dimethylsilylidenezirconium(2+);[4-(2-ethyl-1H-inden-1-id-4-yl)phenyl]-trimethylsilane;2-pentan-2-yl-4-(4-propan-2-ylphenyl)-1H-inden-1-ide;dichloride
CID 161008419
2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-butan-2-ylphenyl)-2-ethyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 161411683
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
CID 152758320
CID 87674597
CID 87674597
CID 173246133
CID 173246133
CID 173098301
CID 173098301
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879331
CID 173134162
CID 173134162

Frequently Asked Questions

What is the IUPAC name of CID 173134566?
The IUPAC name of CID 173134566 (CID 173134566) is not available.
What is the SMILES notation for CID 173134566?
The canonical SMILES for CID 173134566 is CCCC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C(C)C)cc3)cccc2[cH-]1.C[Si]C.Cl[Zr+2]Cl.
What is the InChIKey of CID 173134566?
The InChIKey is NSQKIVOXQHHWJQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H29.C20H21.C2H6Si.2ClH.Zr/c1-6-8-17(2)20-15-19-9-7-10-22(23(19)16-20)18-11-13-21(14-12-18)24(3,4)5;1-4-15-12-18-6-5-7-19(20(18)13-15)17-10-8-16(9-11-17)14(2)3;1-3-2;;;/h7,9-17H,6,8H2,1-5H3;5-14H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173134566?
CID 173134566 has a molecular weight of 799.17 g/mol, XLogP of 15.50, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173134566 is sourced from PubChem (CID 173134566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).