CID 176936471

C53H64OSiZr-6 — CID 176936471

IUPAC—
SMILESCOc1c(C(C)(C)C)cc2[cH-]c(C)cc2c1-c1cc(C)cc(C)c1.Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(C)cc23)c1.[CH3-].[CH3-].[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C26H25.C23H27O.4CH3.Si.Zr/c1-16-8-17(2)11-21(10-16)23-6-7-24(26-15-20(5)14-25(23)26)22-12-18(3)9-19(4)13-22;1-14-8-15(2)11-18(10-14)21-19-12-16(3)9-17(19)13-20(22(21)24-7)23(4,5)6;;;;;;/h6-15H,1-5H3;8-13H,1-7H3;4*1H3;;/q6*-1;;
InChIKeyHHIRAYMYAXRJKF-UHFFFAOYSA-N
MW836.40 g/mol
LogP15.31
Rot. Bonds4

About CID 176936471

CID 176936471 (PubChem CID 176936471) has the molecular formula C53H64OSiZr-6 and a molecular weight of 836.40 g/mol.

Molecular Properties

Compound NameCID 176936471
PubChem CID176936471
Molecular FormulaC53H64OSiZr-6
Molecular Weight836.40 g/mol
Exact Mass834.38
IUPAC Name—
SMILESCOc1c(C(C)(C)C)cc2[cH-]c(C)cc2c1-c1cc(C)cc(C)c1.Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(C)cc23)c1.[CH3-].[CH3-].[CH3-].[CH3-].[Si]=[Zr]
InChIInChI=1S/C26H25.C23H27O.4CH3.Si.Zr/c1-16-8-17(2)11-21(10-16)23-6-7-24(26-15-20(5)14-25(23)26)22-12-18(3)9-19(4)13-22;1-14-8-15(2)11-18(10-14)21-19-12-16(3)9-17(19)13-20(22(21)24-7)23(4,5)6;;;;;;/h6-15H,1-5H3;8-13H,1-7H3;4*1H3;;/q6*-1;;
InChIKeyHHIRAYMYAXRJKF-UHFFFAOYSA-N
XLogP15.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.40
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 176936471?
The IUPAC name of CID 176936471 (CID 176936471) is not available.
What is the SMILES notation for CID 176936471?
The canonical SMILES for CID 176936471 is COc1c(C(C)(C)C)cc2[cH-]c(C)cc2c1-c1cc(C)cc(C)c1.Cc1cc(C)cc(-c2ccc(-c3cc(C)cc(C)c3)c3[cH-]c(C)cc23)c1.[CH3-].[CH3-].[CH3-].[CH3-].[Si]=[Zr].
What is the InChIKey of CID 176936471?
The InChIKey is HHIRAYMYAXRJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25.C23H27O.4CH3.Si.Zr/c1-16-8-17(2)11-21(10-16)23-6-7-24(26-15-20(5)14-25(23)26)22-12-18(3)9-19(4)13-22;1-14-8-15(2)11-18(10-14)21-19-12-16(3)9-17(19)13-20(22(21)24-7)23(4,5)6;;;;;;/h6-15H,1-5H3;8-13H,1-7H3;4*1H3;;/q6*-1;;.
What are the key properties of CID 176936471?
CID 176936471 has a molecular weight of 836.40 g/mol, XLogP of 15.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176936471 is sourced from PubChem (CID 176936471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).