CID 19077248

C34H33NOSiTi — CID 19077248

IUPAC—
SMILESC=C(C(=C)c1ccccc1)c1ccccc1.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C16H14.C9H7.C7H7NO.2CH3.Si.Ti/c1-13(15-9-5-3-6-10-15)14(2)16-11-7-4-8-12-16;1-2-5-9-7-3-6-8(9)4-1;8-7(9)6-4-2-1-3-5-6;;;;/h3-12H,1-2H2;1-7H;1-5H,(H2,8,9);2*1H3;;/q;-1;;2*-1;;+4/p-1
InChIKeyMPWSXIGWUUCRTB-UHFFFAOYSA-M
MW547.60 g/mol
LogP9.37
Rot. Bonds4

About CID 19077248

CID 19077248 (PubChem CID 19077248) has the molecular formula C34H33NOSiTi and a molecular weight of 547.60 g/mol.

Molecular Properties

Compound NameCID 19077248
PubChem CID19077248
Molecular FormulaC34H33NOSiTi
Molecular Weight547.60 g/mol
Exact Mass547.18
IUPAC Name—
SMILESC=C(C(=C)c1ccccc1)c1ccccc1.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C16H14.C9H7.C7H7NO.2CH3.Si.Ti/c1-13(15-9-5-3-6-10-15)14(2)16-11-7-4-8-12-16;1-2-5-9-7-3-6-8(9)4-1;8-7(9)6-4-2-1-3-5-6;;;;/h3-12H,1-2H2;1-7H;1-5H,(H2,8,9);2*1H3;;/q;-1;;2*-1;;+4/p-1
InChIKeyMPWSXIGWUUCRTB-UHFFFAOYSA-M
XLogP9.37
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.60
LogP ≤ 59.37
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 19077248?
The IUPAC name of CID 19077248 (CID 19077248) is not available.
What is the SMILES notation for CID 19077248?
The canonical SMILES for CID 19077248 is C=C(C(=C)c1ccccc1)c1ccccc1.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 19077248?
The InChIKey is MPWSXIGWUUCRTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14.C9H7.C7H7NO.2CH3.Si.Ti/c1-13(15-9-5-3-6-10-15)14(2)16-11-7-4-8-12-16;1-2-5-9-7-3-6-8(9)4-1;8-7(9)6-4-2-1-3-5-6;;;;/h3-12H,1-2H2;1-7H;1-5H,(H2,8,9);2*1H3;;/q;-1;;2*-1;;+4/p-1.
What are the key properties of CID 19077248?
CID 19077248 has a molecular weight of 547.60 g/mol, XLogP of 9.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 19077248 is sourced from PubChem (CID 19077248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).