CID 19077190

C28H41NOSi3Ti — CID 19077190

IUPAC—
SMILESC=C(C(=C)[Si](C)(C)C)[Si](C)(C)C.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C10H22Si2.C9H7.C7H7NO.2CH3.Si.Ti/c1-9(11(3,4)5)10(2)12(6,7)8;1-2-5-9-7-3-6-8(9)4-1;8-7(9)6-4-2-1-3-5-6;;;;/h1-2H2,3-8H3;1-7H;1-5H,(H2,8,9);2*1H3;;/q;-1;;2*-1;;+4/p-1
InChIKeyIFTVDPMCSAZXEH-UHFFFAOYSA-M
MW539.77 g/mol
LogP8.81
Rot. Bonds4

About CID 19077190

CID 19077190 (PubChem CID 19077190) has the molecular formula C28H41NOSi3Ti and a molecular weight of 539.77 g/mol.

Molecular Properties

Compound NameCID 19077190
PubChem CID19077190
Molecular FormulaC28H41NOSi3Ti
Molecular Weight539.77 g/mol
Exact Mass539.20
IUPAC Name—
SMILESC=C(C(=C)[Si](C)(C)C)[Si](C)(C)C.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C10H22Si2.C9H7.C7H7NO.2CH3.Si.Ti/c1-9(11(3,4)5)10(2)12(6,7)8;1-2-5-9-7-3-6-8(9)4-1;8-7(9)6-4-2-1-3-5-6;;;;/h1-2H2,3-8H3;1-7H;1-5H,(H2,8,9);2*1H3;;/q;-1;;2*-1;;+4/p-1
InChIKeyIFTVDPMCSAZXEH-UHFFFAOYSA-M
XLogP8.81
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.77
LogP ≤ 58.81
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 19077190?
The IUPAC name of CID 19077190 (CID 19077190) is not available.
What is the SMILES notation for CID 19077190?
The canonical SMILES for CID 19077190 is C=C(C(=C)[Si](C)(C)C)[Si](C)(C)C.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 19077190?
The InChIKey is IFTVDPMCSAZXEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22Si2.C9H7.C7H7NO.2CH3.Si.Ti/c1-9(11(3,4)5)10(2)12(6,7)8;1-2-5-9-7-3-6-8(9)4-1;8-7(9)6-4-2-1-3-5-6;;;;/h1-2H2,3-8H3;1-7H;1-5H,(H2,8,9);2*1H3;;/q;-1;;2*-1;;+4/p-1.
What are the key properties of CID 19077190?
CID 19077190 has a molecular weight of 539.77 g/mol, XLogP of 8.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 19077190 is sourced from PubChem (CID 19077190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).