2-[[3-[4-(2,2-difluoro-4,12-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)cyclohexa-2,5-dien-1-ylidene]-2,4-dioxocyclobutylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid

C45H50BF2N3O4 — CID 102203396

IUPAC2-[[3-[4-(2,2-difluoro-4,12-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)cyclohexa-2,5-dien-1-ylidene]-2,4-dioxocyclobutylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid
SMILESCCCCCCCCCCCC[N+]1=C(C=c2c(=O)c(=c3ccc(=C4c5ccc(C)n5[B-](F)(F)n5c(C)ccc54)cc3)c2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C45H50BF2N3O4/c1-6-7-8-9-10-11-12-13-14-15-26-49-36-25-22-33(44(54)55)27-35(36)45(4,5)39(49)28-34-42(52)41(43(34)53)32-20-18-31(19-21-32)40-37-23-16-29(2)50(37)46(47,48)51-30(3)17-24-38(40)51/h16-25,27-28H,6-15,26H2,1-5H3,(H,54,55)
InChIKeyHGWGMXQJAQBRMC-UHFFFAOYSA-N
MW745.72 g/mol
LogP7.60
Rot. Bonds13

About 2-[[3-[4-(2,2-difluoro-4,12-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)cyclohexa-2,5-dien-1-ylidene]-2,4-dioxocyclobutylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid

2-[[3-[4-(2,2-difluoro-4,12-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)cyclohexa-2,5-dien-1-ylidene]-2,4-dioxocyclobutylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid (PubChem CID 102203396) has the molecular formula C45H50BF2N3O4 and a molecular weight of 745.72 g/mol. Its IUPAC name is 2-[[3-[4-(2,2-difluoro-4,12-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)cyclohexa-2,5-dien-1-ylidene]-2,4-dioxocyclobutylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[4-(2,2-difluoro-4,12-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)cyclohexa-2,5-dien-1-ylidene]-2,4-dioxocyclobutylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid
PubChem CID102203396
Molecular FormulaC45H50BF2N3O4
Molecular Weight745.72 g/mol
Exact Mass745.39
IUPAC Name2-[[3-[4-(2,2-difluoro-4,12-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)cyclohexa-2,5-dien-1-ylidene]-2,4-dioxocyclobutylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid
SMILESCCCCCCCCCCCC[N+]1=C(C=c2c(=O)c(=c3ccc(=C4c5ccc(C)n5[B-](F)(F)n5c(C)ccc54)cc3)c2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C45H50BF2N3O4/c1-6-7-8-9-10-11-12-13-14-15-26-49-36-25-22-33(44(54)55)27-35(36)45(4,5)39(49)28-34-42(52)41(43(34)53)32-20-18-31(19-21-32)40-37-23-16-29(2)50(37)46(47,48)51-30(3)17-24-38(40)51/h16-25,27-28H,6-15,26H2,1-5H3,(H,54,55)
InChIKeyHGWGMXQJAQBRMC-UHFFFAOYSA-N
XLogP7.60
TPSA84.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.72
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[3-[4-(2,2-difluoro-4,12-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)cyclohexa-2,5-dien-1-ylidene]-2,4-dioxocyclobutylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5H-Pyrido(4,3-b)indole-8-carboxylic acid, 1,2,3,4-tetrahydro-5-butyl-2-methyl-, hydrochloride
CID 218277
5-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 25019458
5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 57750079
5-((4-fluorophenyl)ethynyl)-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 59455120
5-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 70863032
N-dodecylcarbazole-3,6-dicarboxylic acid
CID 129821016
(4E)-2-[(E)-(1-butyl-5-carboxy-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-butylquinolin-1-ium-4-yl)methylidene]-3-oxocyclobuten-1-olate
CID 139261503
zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[5-[2-[4-[15-[4-[2-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-3,3-dimethyl-1-octylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 139261527
(4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1,7-trimethylpyrrolo[3,2-f]quinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 139261549
(4E)-2-[(E)-(5-carboxy-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 139261551
5-butyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 218278
2-[[3-[4-[(1-difluoroboranyl-5-methylpyrrol-2-yl)-(5-methyl-1H-pyrrol-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-2,4-dioxocyclobutylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylate
CID 102231776

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(2,2-difluoro-4,12-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)cyclohexa-2,5-dien-1-ylidene]-2,4-dioxocyclobutylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid?
The IUPAC name of 2-[[3-[4-(2,2-difluoro-4,12-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)cyclohexa-2,5-dien-1-ylidene]-2,4-dioxocyclobutylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid (CID 102203396) is 2-[[3-[4-(2,2-difluoro-4,12-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)cyclohexa-2,5-dien-1-ylidene]-2,4-dioxocyclobutylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid.
What is the SMILES notation for 2-[[3-[4-(2,2-difluoro-4,12-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)cyclohexa-2,5-dien-1-ylidene]-2,4-dioxocyclobutylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid?
The canonical SMILES for 2-[[3-[4-(2,2-difluoro-4,12-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)cyclohexa-2,5-dien-1-ylidene]-2,4-dioxocyclobutylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid is CCCCCCCCCCCC[N+]1=C(C=c2c(=O)c(=c3ccc(=C4c5ccc(C)n5[B-](F)(F)n5c(C)ccc54)cc3)c2=O)C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[[3-[4-(2,2-difluoro-4,12-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)cyclohexa-2,5-dien-1-ylidene]-2,4-dioxocyclobutylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid?
The InChIKey is HGWGMXQJAQBRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50BF2N3O4/c1-6-7-8-9-10-11-12-13-14-15-26-49-36-25-22-33(44(54)55)27-35(36)45(4,5)39(49)28-34-42(52)41(43(34)53)32-20-18-31(19-21-32)40-37-23-16-29(2)50(37)46(47,48)51-30(3)17-24-38(40)51/h16-25,27-28H,6-15,26H2,1-5H3,(H,54,55).
What are the key properties of 2-[[3-[4-(2,2-difluoro-4,12-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)cyclohexa-2,5-dien-1-ylidene]-2,4-dioxocyclobutylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid?
2-[[3-[4-(2,2-difluoro-4,12-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)cyclohexa-2,5-dien-1-ylidene]-2,4-dioxocyclobutylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid has a molecular weight of 745.72 g/mol, XLogP of 7.60, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(2,2-difluoro-4,12-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)cyclohexa-2,5-dien-1-ylidene]-2,4-dioxocyclobutylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid is sourced from PubChem (CID 102203396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).