CID 19077195

C32H43NOSi3Ti — CID 19077195

IUPAC—
SMILESC=C(C(=C)[Si](C)(C)C)[Si](C)(C)C.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C10H22Si2.C7H7NO.2CH3.Si.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-9(11(3,4)5)10(2)12(6,7)8;8-7(9)6-4-2-1-3-5-6;;;;/h1-9H;1-2H2,3-8H3;1-5H,(H2,8,9);2*1H3;;/q-1;;;2*-1;;+4/p-1
InChIKeyOQMPNQDTCRLAOC-UHFFFAOYSA-M
MW589.83 g/mol
LogP9.96
Rot. Bonds4

About CID 19077195

CID 19077195 (PubChem CID 19077195) has the molecular formula C32H43NOSi3Ti and a molecular weight of 589.83 g/mol.

Molecular Properties

Compound NameCID 19077195
PubChem CID19077195
Molecular FormulaC32H43NOSi3Ti
Molecular Weight589.83 g/mol
Exact Mass589.21
IUPAC Name—
SMILESC=C(C(=C)[Si](C)(C)C)[Si](C)(C)C.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C10H22Si2.C7H7NO.2CH3.Si.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-9(11(3,4)5)10(2)12(6,7)8;8-7(9)6-4-2-1-3-5-6;;;;/h1-9H;1-2H2,3-8H3;1-5H,(H2,8,9);2*1H3;;/q-1;;;2*-1;;+4/p-1
InChIKeyOQMPNQDTCRLAOC-UHFFFAOYSA-M
XLogP9.96
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.83
LogP ≤ 59.96
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 19077195?
The IUPAC name of CID 19077195 (CID 19077195) is not available.
What is the SMILES notation for CID 19077195?
The canonical SMILES for CID 19077195 is C=C(C(=C)[Si](C)(C)C)[Si](C)(C)C.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 19077195?
The InChIKey is OQMPNQDTCRLAOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9.C10H22Si2.C7H7NO.2CH3.Si.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-9(11(3,4)5)10(2)12(6,7)8;8-7(9)6-4-2-1-3-5-6;;;;/h1-9H;1-2H2,3-8H3;1-5H,(H2,8,9);2*1H3;;/q-1;;;2*-1;;+4/p-1.
What are the key properties of CID 19077195?
CID 19077195 has a molecular weight of 589.83 g/mol, XLogP of 9.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 19077195 is sourced from PubChem (CID 19077195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).