[7-(dimethylamino)-10-(2-methylphenyl)-9,9-bis(trifluoromethyl)anthracen-2-ylidene]-dimethylazanium;ethenol

C29H29F6N2O+ — CID 178176797

IUPAC[7-(dimethylamino)-10-(2-methylphenyl)-9,9-bis(trifluoromethyl)anthracen-2-ylidene]-dimethylazanium;ethenol
SMILESC=CO.Cc1ccccc1C1=C2C=CC(=[N+](C)C)C=C2C(C(F)(F)F)(C(F)(F)F)c2cc(N(C)C)ccc21
InChIInChI=1S/C27H25F6N2.C2H4O/c1-16-8-6-7-9-19(16)24-20-12-10-17(34(2)3)14-22(20)25(26(28,29)30,27(31,32)33)23-15-18(35(4)5)11-13-21(23)24;1-2-3/h6-15H,1-5H3;2-3H,1H2/q+1;
InChIKeyUTCCMLCNNCOZQL-UHFFFAOYSA-N
MW535.55 g/mol
LogP7.14
Rot. Bonds2

About [7-(dimethylamino)-10-(2-methylphenyl)-9,9-bis(trifluoromethyl)anthracen-2-ylidene]-dimethylazanium;ethenol

[7-(dimethylamino)-10-(2-methylphenyl)-9,9-bis(trifluoromethyl)anthracen-2-ylidene]-dimethylazanium;ethenol (PubChem CID 178176797) has the molecular formula C29H29F6N2O+ and a molecular weight of 535.55 g/mol. Its IUPAC name is [7-(dimethylamino)-10-(2-methylphenyl)-9,9-bis(trifluoromethyl)anthracen-2-ylidene]-dimethylazanium;ethenol.

Molecular Properties

Compound Name[7-(dimethylamino)-10-(2-methylphenyl)-9,9-bis(trifluoromethyl)anthracen-2-ylidene]-dimethylazanium;ethenol
PubChem CID178176797
Molecular FormulaC29H29F6N2O+
Molecular Weight535.55 g/mol
Exact Mass535.22
IUPAC Name[7-(dimethylamino)-10-(2-methylphenyl)-9,9-bis(trifluoromethyl)anthracen-2-ylidene]-dimethylazanium;ethenol
SMILESC=CO.Cc1ccccc1C1=C2C=CC(=[N+](C)C)C=C2C(C(F)(F)F)(C(F)(F)F)c2cc(N(C)C)ccc21
InChIInChI=1S/C27H25F6N2.C2H4O/c1-16-8-6-7-9-19(16)24-20-12-10-17(34(2)3)14-22(20)25(26(28,29)30,27(31,32)33)23-15-18(35(4)5)11-13-21(23)24;1-2-3/h6-15H,1-5H3;2-3H,1H2/q+1;
InChIKeyUTCCMLCNNCOZQL-UHFFFAOYSA-N
XLogP7.14
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[7-(dimethylamino)-10-(2-methylphenyl)-5,5-dioctylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 175876291
[7-(dimethylamino)-10-(1-hydroxyethyl)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium;ethane
CID 170787544
[6-(dimethylamino)-9-phenylfluoren-3-ylidene]-dimethylazanium
CID 58596196
[7-(dimethylamino)-10-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidine-1-carbonyl]phenyl]-9,9-dimethylanthracen-2-ylidene]-dimethylazanium
CID 123350482
[4-chloro-7-(dimethylamino)-5,5-dimethyl-10-(2-methylphenyl)benzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 156663026
[10-[2-(bromomethyl)phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 123825743
[7-(dimethylamino)-9,9-diethylanthracen-2-ylidene]-dimethylazanium
CID 23528837
[7-(dimethylamino)-10-di(propan-2-yloxy)phosphoryl-9,9-dimethylanthracen-2-ylidene]-dimethylazanium
CID 140893315
[4-[[3-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 14574834
[10-[9-[[(2-borono-5-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-borono-5-fluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium
CID 149423532
[10-(5-bromo-2,4-dimethylphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 155760899
4-[(7-dimethylazaniumylidene-9,9-dimethyl-10-propan-2-ylanthracen-2-yl)-methylamino]butanoate
CID 58069277

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-10-(2-methylphenyl)-9,9-bis(trifluoromethyl)anthracen-2-ylidene]-dimethylazanium;ethenol?
The IUPAC name of [7-(dimethylamino)-10-(2-methylphenyl)-9,9-bis(trifluoromethyl)anthracen-2-ylidene]-dimethylazanium;ethenol (CID 178176797) is [7-(dimethylamino)-10-(2-methylphenyl)-9,9-bis(trifluoromethyl)anthracen-2-ylidene]-dimethylazanium;ethenol.
What is the SMILES notation for [7-(dimethylamino)-10-(2-methylphenyl)-9,9-bis(trifluoromethyl)anthracen-2-ylidene]-dimethylazanium;ethenol?
The canonical SMILES for [7-(dimethylamino)-10-(2-methylphenyl)-9,9-bis(trifluoromethyl)anthracen-2-ylidene]-dimethylazanium;ethenol is C=CO.Cc1ccccc1C1=C2C=CC(=[N+](C)C)C=C2C(C(F)(F)F)(C(F)(F)F)c2cc(N(C)C)ccc21.
What is the InChIKey of [7-(dimethylamino)-10-(2-methylphenyl)-9,9-bis(trifluoromethyl)anthracen-2-ylidene]-dimethylazanium;ethenol?
The InChIKey is UTCCMLCNNCOZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N2.C2H4O/c1-16-8-6-7-9-19(16)24-20-12-10-17(34(2)3)14-22(20)25(26(28,29)30,27(31,32)33)23-15-18(35(4)5)11-13-21(23)24;1-2-3/h6-15H,1-5H3;2-3H,1H2/q+1;.
What are the key properties of [7-(dimethylamino)-10-(2-methylphenyl)-9,9-bis(trifluoromethyl)anthracen-2-ylidene]-dimethylazanium;ethenol?
[7-(dimethylamino)-10-(2-methylphenyl)-9,9-bis(trifluoromethyl)anthracen-2-ylidene]-dimethylazanium;ethenol has a molecular weight of 535.55 g/mol, XLogP of 7.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-10-(2-methylphenyl)-9,9-bis(trifluoromethyl)anthracen-2-ylidene]-dimethylazanium;ethenol is sourced from PubChem (CID 178176797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).