[10-[2-carboxy-5-[dicyano(methoxymethoxy)methyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-methyl-phenylazanium

C42H34F3N4O4+ — CID 162450268

IUPAC[10-[2-carboxy-5-[dicyano(methoxymethoxy)methyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-methyl-phenylazanium
SMILESCOCOC(C#N)(C#N)c1c(F)c(F)c(C(=O)O)c(C2=C3C=C/C(=[N+](/C)c4ccccc4)C=C3C(C)(C)c3cc(N(C)c4ccccc4)ccc32)c1F
InChIInChI=1S/C42H33F3N4O4/c1-41(2)31-20-27(48(3)25-12-8-6-9-13-25)16-18-29(31)33(30-19-17-28(21-32(30)41)49(4)26-14-10-7-11-15-26)34-35(40(50)51)38(44)39(45)36(37(34)43)42(22-46,23-47)53-24-52-5/h6-21H,24H2,1-5H3/p+1
InChIKeyJYGQZXOGCVNYRS-UHFFFAOYSA-O
MW715.75 g/mol
LogP8.44
Rot. Bonds9

About [10-[2-carboxy-5-[dicyano(methoxymethoxy)methyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-methyl-phenylazanium

[10-[2-carboxy-5-[dicyano(methoxymethoxy)methyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-methyl-phenylazanium (PubChem CID 162450268) has the molecular formula C42H34F3N4O4+ and a molecular weight of 715.75 g/mol. Its IUPAC name is [10-[2-carboxy-5-[dicyano(methoxymethoxy)methyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-methyl-phenylazanium.

Molecular Properties

Compound Name[10-[2-carboxy-5-[dicyano(methoxymethoxy)methyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-methyl-phenylazanium
PubChem CID162450268
Molecular FormulaC42H34F3N4O4+
Molecular Weight715.75 g/mol
Exact Mass715.25
IUPAC Name[10-[2-carboxy-5-[dicyano(methoxymethoxy)methyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-methyl-phenylazanium
SMILESCOCOC(C#N)(C#N)c1c(F)c(F)c(C(=O)O)c(C2=C3C=C/C(=[N+](/C)c4ccccc4)C=C3C(C)(C)c3cc(N(C)c4ccccc4)ccc32)c1F
InChIInChI=1S/C42H33F3N4O4/c1-41(2)31-20-27(48(3)25-12-8-6-9-13-25)16-18-29(31)33(30-19-17-28(21-32(30)41)49(4)26-14-10-7-11-15-26)34-35(40(50)51)38(44)39(45)36(37(34)43)42(22-46,23-47)53-24-52-5/h6-21H,24H2,1-5H3/p+1
InChIKeyJYGQZXOGCVNYRS-UHFFFAOYSA-O
XLogP8.44
TPSA109.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.75
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium
CID 177102722
[7-(dimethylamino)-10-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpiperidine-1-carbonyl]phenyl]-9,9-dimethylanthracen-2-ylidene]-dimethylazanium
CID 123350482
[10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-5,5-dimethyl-7-(N-methylanilino)benzo[b][1]benzosilin-3-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium
CID 177102727
[7-(dimethylamino)-10-(2-methylphenyl)-9,9-bis(trifluoromethyl)anthracen-2-ylidene]-dimethylazanium;ethenol
CID 178176797
7-N,9,9-trimethyl-2-N,2-N-diphenyl-7-N-(9,9'-spirobi[fluorene]-2-yl)fluorene-2,7-diamine
CID 58903523
N,9,9-trimethyl-N-[3-(2-phenylphenyl)phenyl]fluoren-2-amine
CID 166028580
N,9,9-trimethyl-N-[3-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 166028533
7-N-(4-fluorophenyl)-7-N,9,9-trimethyl-2-N-[4-(4-methylphenyl)phenyl]-2-N-phenylfluorene-2,7-diamine
CID 23593183
4-[(7-dimethylazaniumylidene-9,9-dimethyl-10-propan-2-ylanthracen-2-yl)-methylamino]butanoate
CID 58069277
[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-azido-2-carboxy-3,4,6-trifluorophenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 158708384
[7-(dimethylamino)-10-di(propan-2-yloxy)phosphoryl-9,9-dimethylanthracen-2-ylidene]-dimethylazanium
CID 140893315

Frequently Asked Questions

What is the IUPAC name of [10-[2-carboxy-5-[dicyano(methoxymethoxy)methyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-methyl-phenylazanium?
The IUPAC name of [10-[2-carboxy-5-[dicyano(methoxymethoxy)methyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-methyl-phenylazanium (CID 162450268) is [10-[2-carboxy-5-[dicyano(methoxymethoxy)methyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-methyl-phenylazanium.
What is the SMILES notation for [10-[2-carboxy-5-[dicyano(methoxymethoxy)methyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-methyl-phenylazanium?
The canonical SMILES for [10-[2-carboxy-5-[dicyano(methoxymethoxy)methyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-methyl-phenylazanium is COCOC(C#N)(C#N)c1c(F)c(F)c(C(=O)O)c(C2=C3C=C/C(=[N+](/C)c4ccccc4)C=C3C(C)(C)c3cc(N(C)c4ccccc4)ccc32)c1F.
What is the InChIKey of [10-[2-carboxy-5-[dicyano(methoxymethoxy)methyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-methyl-phenylazanium?
The InChIKey is JYGQZXOGCVNYRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H33F3N4O4/c1-41(2)31-20-27(48(3)25-12-8-6-9-13-25)16-18-29(31)33(30-19-17-28(21-32(30)41)49(4)26-14-10-7-11-15-26)34-35(40(50)51)38(44)39(45)36(37(34)43)42(22-46,23-47)53-24-52-5/h6-21H,24H2,1-5H3/p+1.
What are the key properties of [10-[2-carboxy-5-[dicyano(methoxymethoxy)methyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-methyl-phenylazanium?
[10-[2-carboxy-5-[dicyano(methoxymethoxy)methyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-methyl-phenylazanium has a molecular weight of 715.75 g/mol, XLogP of 8.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[2-carboxy-5-[dicyano(methoxymethoxy)methyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-methyl-phenylazanium is sourced from PubChem (CID 162450268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).