CID 173027515

C46H54Cl2SiZr — CID 173027515

IUPAC—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]c(C4CCC4)cc23)cc1.C[Si]C.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)ccc(C)c2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C23H25.C21H23.C2H6Si.2ClH.Zr/c1-23(2,3)20-12-10-17(11-13-20)21-9-5-8-18-14-19(15-22(18)21)16-6-4-7-16;1-14-12-19-15(2)6-11-18(20(19)13-14)16-7-9-17(10-8-16)21(3,4)5;1-3-2;;;/h5,8-16H,4,6-7H2,1-3H3;6-13H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyYVCHFDAVDSDQLL-UHFFFAOYSA-L
MW797.15 g/mol
LogP15.09
Rot. Bonds3

About CID 173027515

CID 173027515 (PubChem CID 173027515) has the molecular formula C46H54Cl2SiZr and a molecular weight of 797.15 g/mol.

Molecular Properties

Compound NameCID 173027515
PubChem CID173027515
Molecular FormulaC46H54Cl2SiZr
Molecular Weight797.15 g/mol
Exact Mass794.24
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2cccc3[cH-]c(C4CCC4)cc23)cc1.C[Si]C.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)ccc(C)c2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C23H25.C21H23.C2H6Si.2ClH.Zr/c1-23(2,3)20-12-10-17(11-13-20)21-9-5-8-18-14-19(15-22(18)21)16-6-4-7-16;1-14-12-19-15(2)6-11-18(20(19)13-14)16-7-9-17(10-8-16)21(3,4)5;1-3-2;;;/h5,8-16H,4,6-7H2,1-3H3;6-13H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyYVCHFDAVDSDQLL-UHFFFAOYSA-L
XLogP15.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.15
LogP ≤ 515.09
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 173133721
CID 173133721
CID 173133772
CID 173133772
CID 173134162
CID 173134162
CID 173027253
CID 173027253
CID 173198730
CID 173198730
CID 173027702
CID 173027702
CID 173027351
CID 173027351
CID 173098186
CID 173098186
4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride
CID 87188187
CID 173133926
CID 173133926

Frequently Asked Questions

What is the IUPAC name of CID 173027515?
The IUPAC name of CID 173027515 (CID 173027515) is not available.
What is the SMILES notation for CID 173027515?
The canonical SMILES for CID 173027515 is CC(C)(C)c1ccc(-c2cccc3[cH-]c(C4CCC4)cc23)cc1.C[Si]C.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)ccc(C)c2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of CID 173027515?
The InChIKey is YVCHFDAVDSDQLL-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H25.C21H23.C2H6Si.2ClH.Zr/c1-23(2,3)20-12-10-17(11-13-20)21-9-5-8-18-14-19(15-22(18)21)16-6-4-7-16;1-14-12-19-15(2)6-11-18(20(19)13-14)16-7-9-17(10-8-16)21(3,4)5;1-3-2;;;/h5,8-16H,4,6-7H2,1-3H3;6-13H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173027515?
CID 173027515 has a molecular weight of 797.15 g/mol, XLogP of 15.09, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173027515 is sourced from PubChem (CID 173027515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).