CID 173187656

C34H35Cl2NOSiZr — CID 173187656

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1C([NH-])=O.Cl[Zr+2]Cl.c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C13H19NO.C12H10Si.C9H7.2ClH.Zr/c1-8(2)10-6-5-7-11(9(3)4)12(10)13(14)15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5-9-7-3-6-8(9)4-1;;;/h5-9H,1-4H3,(H2,14,15);1-10H;1-7H;2*1H;/q;;-1;;;+4/p-3
InChIKeySVTXNHNWBJBGAG-UHFFFAOYSA-K
MW663.88 g/mol
LogP9.40
Rot. Bonds5

About CID 173187656

CID 173187656 (PubChem CID 173187656) has the molecular formula C34H35Cl2NOSiZr and a molecular weight of 663.88 g/mol.

Molecular Properties

Compound NameCID 173187656
PubChem CID173187656
Molecular FormulaC34H35Cl2NOSiZr
Molecular Weight663.88 g/mol
Exact Mass661.09
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1C([NH-])=O.Cl[Zr+2]Cl.c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C13H19NO.C12H10Si.C9H7.2ClH.Zr/c1-8(2)10-6-5-7-11(9(3)4)12(10)13(14)15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5-9-7-3-6-8(9)4-1;;;/h5-9H,1-4H3,(H2,14,15);1-10H;1-7H;2*1H;/q;;-1;;;+4/p-3
InChIKeySVTXNHNWBJBGAG-UHFFFAOYSA-K
XLogP9.40
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.88
LogP ≤ 59.40
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 173187656?
The IUPAC name of CID 173187656 (CID 173187656) is not available.
What is the SMILES notation for CID 173187656?
The canonical SMILES for CID 173187656 is CC(C)c1cccc(C(C)C)c1C([NH-])=O.Cl[Zr+2]Cl.c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173187656?
The InChIKey is SVTXNHNWBJBGAG-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H19NO.C12H10Si.C9H7.2ClH.Zr/c1-8(2)10-6-5-7-11(9(3)4)12(10)13(14)15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5-9-7-3-6-8(9)4-1;;;/h5-9H,1-4H3,(H2,14,15);1-10H;1-7H;2*1H;/q;;-1;;;+4/p-3.
What are the key properties of CID 173187656?
CID 173187656 has a molecular weight of 663.88 g/mol, XLogP of 9.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173187656 is sourced from PubChem (CID 173187656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).