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-carboxylic acid

C45H51BF2N3O4+ — CID 102231777

IUPAC2-[[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-carboxylic acid
SMILESCCCCCCCCCCCC[N+]1=C(C=c2c(=O)c(=c3ccc(=C(c4ccc(C)[nH]4)c4ccc(C)n4B(F)F)cc3)c2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C45H50BF2N3O4/c1-6-7-8-9-10-11-12-13-14-15-26-50-37-25-22-33(44(54)55)27-35(37)45(4,5)39(50)28-34-42(52)41(43(34)53)32-20-18-31(19-21-32)40(36-23-16-29(2)49-36)38-24-17-30(3)51(38)46(47)48/h16-25,27-28H,6-15,26H2,1-5H3,(H-,49,52,53,54,55)/p+1
InChIKeyJUUYRYQKWIUSGE-UHFFFAOYSA-O
MW746.73 g/mol
LogP7.81
Rot. Bonds16

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 102231777) has the molecular formula C45H51BF2N3O4+ and a molecular weight of 746.73 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name2-[[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-carboxylic acid
PubChem CID102231777
Molecular FormulaC45H51BF2N3O4+
Molecular Weight746.73 g/mol
Exact Mass746.39
IUPAC Name2-[[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-carboxylic acid
SMILESCCCCCCCCCCCC[N+]1=C(C=c2c(=O)c(=c3ccc(=C(c4ccc(C)[nH]4)c4ccc(C)n4B(F)F)cc3)c2=O)C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C45H50BF2N3O4/c1-6-7-8-9-10-11-12-13-14-15-26-50-37-25-22-33(44(54)55)27-35(37)45(4,5)39(50)28-34-42(52)41(43(34)53)32-20-18-31(19-21-32)40(36-23-16-29(2)49-36)38-24-17-30(3)51(38)46(47)48/h16-25,27-28H,6-15,26H2,1-5H3,(H-,49,52,53,54,55)/p+1
InChIKeyJUUYRYQKWIUSGE-UHFFFAOYSA-O
XLogP7.81
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.73
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 102231777) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is CCCCCCCCCCCC[N+]1=C(C=c2c(=O)c(=c3ccc(=C(c4ccc(C)[nH]4)c4ccc(C)n4B(F)F)cc3)c2=O)C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is JUUYRYQKWIUSGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H50BF2N3O4/c1-6-7-8-9-10-11-12-13-14-15-26-50-37-25-22-33(44(54)55)27-35(37)45(4,5)39(50)28-34-42(52)41(43(34)53)32-20-18-31(19-21-32)40(36-23-16-29(2)49-36)38-24-17-30(3)51(38)46(47)48/h16-25,27-28H,6-15,26H2,1-5H3,(H-,49,52,53,54,55)/p+1.
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 746.73 g/mol, XLogP of 7.81, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 102231777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).