CID 19077234

C38H35NOSiTi — CID 19077234

IUPAC—
SMILESC=C(C(=C)c1ccccc1)c1ccccc1.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C16H14.C13H9.C7H7NO.2CH3.Si.Ti/c1-13(15-9-5-3-6-10-15)14(2)16-11-7-4-8-12-16;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;8-7(9)6-4-2-1-3-5-6;;;;/h3-12H,1-2H2;1-9H;1-5H,(H2,8,9);2*1H3;;/q;-1;;2*-1;;+4/p-1
InChIKeyZTJMPWLPEACFBT-UHFFFAOYSA-M
MW597.66 g/mol
LogP10.52
Rot. Bonds4

About CID 19077234

CID 19077234 (PubChem CID 19077234) has the molecular formula C38H35NOSiTi and a molecular weight of 597.66 g/mol.

Molecular Properties

Compound NameCID 19077234
PubChem CID19077234
Molecular FormulaC38H35NOSiTi
Molecular Weight597.66 g/mol
Exact Mass597.20
IUPAC Name—
SMILESC=C(C(=C)c1ccccc1)c1ccccc1.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C16H14.C13H9.C7H7NO.2CH3.Si.Ti/c1-13(15-9-5-3-6-10-15)14(2)16-11-7-4-8-12-16;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;8-7(9)6-4-2-1-3-5-6;;;;/h3-12H,1-2H2;1-9H;1-5H,(H2,8,9);2*1H3;;/q;-1;;2*-1;;+4/p-1
InChIKeyZTJMPWLPEACFBT-UHFFFAOYSA-M
XLogP10.52
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 510.52
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 19077234?
The IUPAC name of CID 19077234 (CID 19077234) is not available.
What is the SMILES notation for CID 19077234?
The canonical SMILES for CID 19077234 is C=C(C(=C)c1ccccc1)c1ccccc1.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 19077234?
The InChIKey is ZTJMPWLPEACFBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14.C13H9.C7H7NO.2CH3.Si.Ti/c1-13(15-9-5-3-6-10-15)14(2)16-11-7-4-8-12-16;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;8-7(9)6-4-2-1-3-5-6;;;;/h3-12H,1-2H2;1-9H;1-5H,(H2,8,9);2*1H3;;/q;-1;;2*-1;;+4/p-1.
What are the key properties of CID 19077234?
CID 19077234 has a molecular weight of 597.66 g/mol, XLogP of 10.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 19077234 is sourced from PubChem (CID 19077234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).