CID 173187713

C32H31Cl2NOSiZr — CID 173187713

IUPAC—
SMILESCC(C)(C)c1ccccc1C([NH-])=O.[Cl-].[Cl-].[Zr+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C12H10Si.C11H15NO.C9H7.2ClH.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-2-5-9-7-3-6-8(9)4-1;;;/h1-10H;4-7H,1-3H3,(H2,12,13);1-7H;2*1H;/q;;-1;;;+4/p-3
InChIKeyMJJZWYCDRAZMMD-UHFFFAOYSA-K
MW635.82 g/mol
LogP1.08
Rot. Bonds3

About CID 173187713

CID 173187713 (PubChem CID 173187713) has the molecular formula C32H31Cl2NOSiZr and a molecular weight of 635.82 g/mol.

Molecular Properties

Compound NameCID 173187713
PubChem CID173187713
Molecular FormulaC32H31Cl2NOSiZr
Molecular Weight635.82 g/mol
Exact Mass633.06
IUPAC Name—
SMILESCC(C)(C)c1ccccc1C([NH-])=O.[Cl-].[Cl-].[Zr+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C12H10Si.C11H15NO.C9H7.2ClH.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-2-5-9-7-3-6-8(9)4-1;;;/h1-10H;4-7H,1-3H3,(H2,12,13);1-7H;2*1H;/q;;-1;;;+4/p-3
InChIKeyMJJZWYCDRAZMMD-UHFFFAOYSA-K
XLogP1.08
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.82
LogP ≤ 51.08
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 173187713?
The IUPAC name of CID 173187713 (CID 173187713) is not available.
What is the SMILES notation for CID 173187713?
The canonical SMILES for CID 173187713 is CC(C)(C)c1ccccc1C([NH-])=O.[Cl-].[Cl-].[Zr+4].c1ccc([Si]c2ccccc2)cc1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173187713?
The InChIKey is MJJZWYCDRAZMMD-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H10Si.C11H15NO.C9H7.2ClH.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-11(2,3)9-7-5-4-6-8(9)10(12)13;1-2-5-9-7-3-6-8(9)4-1;;;/h1-10H;4-7H,1-3H3,(H2,12,13);1-7H;2*1H;/q;;-1;;;+4/p-3.
What are the key properties of CID 173187713?
CID 173187713 has a molecular weight of 635.82 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173187713 is sourced from PubChem (CID 173187713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).