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

C45H50BF2N3O4 — CID 102231776

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-carboxylate
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)
InChIKeyJUUYRYQKWIUSGE-UHFFFAOYSA-N
MW745.72 g/mol
LogP6.48
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-carboxylate

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 (PubChem CID 102231776) has the molecular formula C45H50BF2N3O4 and a molecular weight of 745.72 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-carboxylate.

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-carboxylate
PubChem CID102231776
Molecular FormulaC45H50BF2N3O4
Molecular Weight745.72 g/mol
Exact Mass745.39
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-carboxylate
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)
InChIKeyJUUYRYQKWIUSGE-UHFFFAOYSA-N
XLogP6.48
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.72
LogP ≤ 56.48
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-[(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 with MolForge

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Related Compounds

5-(Methoxycarbonyl)-1,3,3-trimethyl-2-[(1E)-2-(2-methyl-1H-indol-3-YL)ethenyl]-3H-indol-1-ium
CID 46499643
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
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
(4E)-2-[4-[4,12-bis[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]-4-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 177456066
2-[(E)-[3-[4-[4,12-bis[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 177456067
(4E)-4-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[(Z)-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-1-difluoroboranylpyrrol-2-yl]-[5-[(Z)-2-[4-(dibutylamino)phenyl]ethenyl]pyrrol-2-ylidene]methyl]phenyl]-3-oxocyclobuten-1-olate
CID 177559866
2-[(E)-[3-[4-[(Z)-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-1-difluoroboranylpyrrol-2-yl]-[5-[(Z)-2-[4-(dibutylamino)phenyl]ethenyl]pyrrol-2-ylidene]methyl]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 177559867
2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-8-carboxylate
CID 2161517
2-ethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-8-carboxylate
CID 33697253
2-(1-Ethylcyclobutanecarbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 75429277
7-tert-butyl-2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-5-carboxylic acid
CID 83947188
7-ethyl-2-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-indole-5-carboxylic acid
CID 83947287

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-carboxylate?
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-carboxylate (CID 102231776) 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-carboxylate.
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-carboxylate?
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-carboxylate 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-carboxylate?
The InChIKey is JUUYRYQKWIUSGE-UHFFFAOYSA-N. 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).
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-carboxylate?
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 has a molecular weight of 745.72 g/mol, XLogP of 6.48, 16 rotatable bonds, 1 hydrogen bond donors, and 5 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-carboxylate is sourced from PubChem (CID 102231776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).