CID 19077242

C28H31NOSiTi — CID 19077242

IUPAC—
SMILESC=C(C)C(=C)C.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C7H7NO.C6H10.2CH3.Si.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;8-7(9)6-4-2-1-3-5-6;1-5(2)6(3)4;;;;/h1-9H;1-5H,(H2,8,9);1,3H2,2,4H3;2*1H3;;/q-1;;;2*-1;;+4/p-1
InChIKeyVNBJOCPJZAUSCH-UHFFFAOYSA-M
MW473.52 g/mol
LogP8.25
Rot. Bonds2

About CID 19077242

CID 19077242 (PubChem CID 19077242) has the molecular formula C28H31NOSiTi and a molecular weight of 473.52 g/mol.

Molecular Properties

Compound NameCID 19077242
PubChem CID19077242
Molecular FormulaC28H31NOSiTi
Molecular Weight473.52 g/mol
Exact Mass473.17
IUPAC Name—
SMILESC=C(C)C(=C)C.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C7H7NO.C6H10.2CH3.Si.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;8-7(9)6-4-2-1-3-5-6;1-5(2)6(3)4;;;;/h1-9H;1-5H,(H2,8,9);1,3H2,2,4H3;2*1H3;;/q-1;;;2*-1;;+4/p-1
InChIKeyVNBJOCPJZAUSCH-UHFFFAOYSA-M
XLogP8.25
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 58.25
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 19077242?
The IUPAC name of CID 19077242 (CID 19077242) is not available.
What is the SMILES notation for CID 19077242?
The canonical SMILES for CID 19077242 is C=C(C)C(=C)C.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 19077242?
The InChIKey is VNBJOCPJZAUSCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9.C7H7NO.C6H10.2CH3.Si.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;8-7(9)6-4-2-1-3-5-6;1-5(2)6(3)4;;;;/h1-9H;1-5H,(H2,8,9);1,3H2,2,4H3;2*1H3;;/q-1;;;2*-1;;+4/p-1.
What are the key properties of CID 19077242?
CID 19077242 has a molecular weight of 473.52 g/mol, XLogP of 8.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 19077242 is sourced from PubChem (CID 19077242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).