CID 151455776

C23H30Cl2OSiZr- — CID 151455776

IUPAC—
SMILESCOc1c(C(C)(C)C)cc2[cH-]c(C)cc2c1-c1ccccc1.C[SiH]C.Cl[Zr]Cl
InChIInChI=1S/C21H23O.C2H7Si.2ClH.Zr/c1-14-11-16-13-18(21(2,3)4)20(22-5)19(17(16)12-14)15-9-7-6-8-10-15;1-3-2;;;/h6-13H,1-5H3;3H,1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyWOAQBDIVFZUUKI-UHFFFAOYSA-L
MW512.71 g/mol
LogP7.74
Rot. Bonds2

About CID 151455776

CID 151455776 (PubChem CID 151455776) has the molecular formula C23H30Cl2OSiZr- and a molecular weight of 512.71 g/mol.

Molecular Properties

Compound NameCID 151455776
PubChem CID151455776
Molecular FormulaC23H30Cl2OSiZr-
Molecular Weight512.71 g/mol
Exact Mass510.05
IUPAC Name—
SMILESCOc1c(C(C)(C)C)cc2[cH-]c(C)cc2c1-c1ccccc1.C[SiH]C.Cl[Zr]Cl
InChIInChI=1S/C21H23O.C2H7Si.2ClH.Zr/c1-14-11-16-13-18(21(2,3)4)20(22-5)19(17(16)12-14)15-9-7-6-8-10-15;1-3-2;;;/h6-13H,1-5H3;3H,1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyWOAQBDIVFZUUKI-UHFFFAOYSA-L
XLogP7.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.71
LogP ≤ 57.74
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 151455776?
The IUPAC name of CID 151455776 (CID 151455776) is not available.
What is the SMILES notation for CID 151455776?
The canonical SMILES for CID 151455776 is COc1c(C(C)(C)C)cc2[cH-]c(C)cc2c1-c1ccccc1.C[SiH]C.Cl[Zr]Cl.
What is the InChIKey of CID 151455776?
The InChIKey is WOAQBDIVFZUUKI-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H23O.C2H7Si.2ClH.Zr/c1-14-11-16-13-18(21(2,3)4)20(22-5)19(17(16)12-14)15-9-7-6-8-10-15;1-3-2;;;/h6-13H,1-5H3;3H,1-2H3;2*1H;/q-1;;;;+2/p-2.
What are the key properties of CID 151455776?
CID 151455776 has a molecular weight of 512.71 g/mol, XLogP of 7.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 151455776 is sourced from PubChem (CID 151455776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).