[(2Z,12Z)-3,12-dihydroxy-14-oxoniumylidene-1,14-diphenyltetradeca-2,12-dienylidene]oxidanium;titanium

C26H32O4Ti+2 — CID 22834021

IUPAC[(2Z,12Z)-3,12-dihydroxy-14-oxoniumylidene-1,14-diphenyltetradeca-2,12-dienylidene]oxidanium;titanium
SMILES[H]/[O+]=C(/C=C(\O)CCCCCCCC/C(O)=C/C(=[O+]\[H])c1ccccc1)c1ccccc1.[Ti]
InChIInChI=1S/C26H30O4.Ti/c27-23(19-25(29)21-13-7-5-8-14-21)17-11-3-1-2-4-12-18-24(28)20-26(30)22-15-9-6-10-16-22;/h5-10,13-16,19-20,27-28H,1-4,11-12,17-18H2;/p+2/b23-19-,24-20-;
InChIKeyRAUSUNYANLQJHZ-MYBUCKEHSA-P
MW456.40 g/mol
LogP6.17
Rot. Bonds13

About [(2Z,12Z)-3,12-dihydroxy-14-oxoniumylidene-1,14-diphenyltetradeca-2,12-dienylidene]oxidanium;titanium

[(2Z,12Z)-3,12-dihydroxy-14-oxoniumylidene-1,14-diphenyltetradeca-2,12-dienylidene]oxidanium;titanium (PubChem CID 22834021) has the molecular formula C26H32O4Ti+2 and a molecular weight of 456.40 g/mol. Its IUPAC name is [(2Z,12Z)-3,12-dihydroxy-14-oxoniumylidene-1,14-diphenyltetradeca-2,12-dienylidene]oxidanium;titanium.

Molecular Properties

Compound Name[(2Z,12Z)-3,12-dihydroxy-14-oxoniumylidene-1,14-diphenyltetradeca-2,12-dienylidene]oxidanium;titanium
PubChem CID22834021
Molecular FormulaC26H32O4Ti+2
Molecular Weight456.40 g/mol
Exact Mass456.18
IUPAC Name[(2Z,12Z)-3,12-dihydroxy-14-oxoniumylidene-1,14-diphenyltetradeca-2,12-dienylidene]oxidanium;titanium
SMILES[H]/[O+]=C(/C=C(\O)CCCCCCCC/C(O)=C/C(=[O+]\[H])c1ccccc1)c1ccccc1.[Ti]
InChIInChI=1S/C26H30O4.Ti/c27-23(19-25(29)21-13-7-5-8-14-21)17-11-3-1-2-4-12-18-24(28)20-26(30)22-15-9-6-10-16-22;/h5-10,13-16,19-20,27-28H,1-4,11-12,17-18H2;/p+2/b23-19-,24-20-;
InChIKeyRAUSUNYANLQJHZ-MYBUCKEHSA-P
XLogP6.17
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.40
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2Z,12Z)-3,12-dihydroxy-14-oxoniumylidene-1,14-diphenyltetradeca-2,12-dienylidene]oxidanium;titanium with MolForge

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Related Compounds

hafnium;tris([(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium)
CID 22834135
ethyloxidanium;bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);titanium
CID 22834011
bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(2-pyridin-2-ylethyloxidanium);titanium
CID 22834057
bis([(Z)-1-(4-bromophenyl)-3-hydroxybut-2-enylidene]oxidanium);titanium
CID 22834292
1,15-diphenylpentadecane-1,15-dione
CID 159981687
[chloro(phenyl)methylidene]oxidanium
CID 134973478
2-phenylhexacos-2-enedioic acid
CID 150773917
8-phenyltetradec-7-en-7-ylbenzene
CID 141438246
bis((4-oxoniumylidene-4-phenylbutan-2-ylidene)oxidanium);oxovanadium
CID 5165107
12-hydroxy-1-phenyldodecan-1-one
CID 11482778
[[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate
CID 569846
bis(octadecanoate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium
CID 50937250

Frequently Asked Questions

What is the IUPAC name of [(2Z,12Z)-3,12-dihydroxy-14-oxoniumylidene-1,14-diphenyltetradeca-2,12-dienylidene]oxidanium;titanium?
The IUPAC name of [(2Z,12Z)-3,12-dihydroxy-14-oxoniumylidene-1,14-diphenyltetradeca-2,12-dienylidene]oxidanium;titanium (CID 22834021) is [(2Z,12Z)-3,12-dihydroxy-14-oxoniumylidene-1,14-diphenyltetradeca-2,12-dienylidene]oxidanium;titanium.
What is the SMILES notation for [(2Z,12Z)-3,12-dihydroxy-14-oxoniumylidene-1,14-diphenyltetradeca-2,12-dienylidene]oxidanium;titanium?
The canonical SMILES for [(2Z,12Z)-3,12-dihydroxy-14-oxoniumylidene-1,14-diphenyltetradeca-2,12-dienylidene]oxidanium;titanium is [H]/[O+]=C(/C=C(\O)CCCCCCCC/C(O)=C/C(=[O+]\[H])c1ccccc1)c1ccccc1.[Ti].
What is the InChIKey of [(2Z,12Z)-3,12-dihydroxy-14-oxoniumylidene-1,14-diphenyltetradeca-2,12-dienylidene]oxidanium;titanium?
The InChIKey is RAUSUNYANLQJHZ-MYBUCKEHSA-P. The full InChI is InChI=1S/C26H30O4.Ti/c27-23(19-25(29)21-13-7-5-8-14-21)17-11-3-1-2-4-12-18-24(28)20-26(30)22-15-9-6-10-16-22;/h5-10,13-16,19-20,27-28H,1-4,11-12,17-18H2;/p+2/b23-19-,24-20-;.
What are the key properties of [(2Z,12Z)-3,12-dihydroxy-14-oxoniumylidene-1,14-diphenyltetradeca-2,12-dienylidene]oxidanium;titanium?
[(2Z,12Z)-3,12-dihydroxy-14-oxoniumylidene-1,14-diphenyltetradeca-2,12-dienylidene]oxidanium;titanium has a molecular weight of 456.40 g/mol, XLogP of 6.17, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,12Z)-3,12-dihydroxy-14-oxoniumylidene-1,14-diphenyltetradeca-2,12-dienylidene]oxidanium;titanium is sourced from PubChem (CID 22834021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).