(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

C75H92BF2N5O4 — CID 177456066

IUPAC(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
SMILESCCCCCCCCCCCC[N+]1=C(/C=C2/C(=O)C(c3ccc(C4=C5C=CC(/C=C/c6ccc(N(CCCC)CCCC)cc6)=[N+]5[B-](F)(F)n5c(/C=C/c6ccc(N(CCCC)CCCC)cc6)ccc54)cc3)=C2[O-])C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C75H92BF2N5O4/c1-8-13-18-19-20-21-22-23-24-25-52-81-66-45-36-59(74(86)87)53-65(66)75(6,7)69(81)54-64-72(84)71(73(64)85)58-34-32-57(33-35-58)70-67-46-43-62(41-30-55-26-37-60(38-27-55)79(48-14-9-2)49-15-10-3)82(67)76(77,78)83-63(44-47-68(70)83)42-31-56-28-39-61(40-29-56)80(50-16-11-4)51-17-12-5/h26-47,53-54H,8-25,48-52H2,1-7H3,(H-,84,85,86,87)/b41-30+
InChIKeySGELOYPGJSFZPB-AETRBLLXSA-N
MW1176.40 g/mol
LogP17.48
Rot. Bonds33

About (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

(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 (PubChem CID 177456066) has the molecular formula C75H92BF2N5O4 and a molecular weight of 1176.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177456066
Molecular FormulaC75H92BF2N5O4
Molecular Weight1176.40 g/mol
Exact Mass1175.72
IUPAC Name(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
SMILESCCCCCCCCCCCC[N+]1=C(/C=C2/C(=O)C(c3ccc(C4=C5C=CC(/C=C/c6ccc(N(CCCC)CCCC)cc6)=[N+]5[B-](F)(F)n5c(/C=C/c6ccc(N(CCCC)CCCC)cc6)ccc54)cc3)=C2[O-])C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C75H92BF2N5O4/c1-8-13-18-19-20-21-22-23-24-25-52-81-66-45-36-59(74(86)87)53-65(66)75(6,7)69(81)54-64-72(84)71(73(64)85)58-34-32-57(33-35-58)70-67-46-43-62(41-30-55-26-37-60(38-27-55)79(48-14-9-2)49-15-10-3)82(67)76(77,78)83-63(44-47-68(70)83)42-31-56-28-39-61(40-29-56)80(50-16-11-4)51-17-12-5/h26-47,53-54H,8-25,48-52H2,1-7H3,(H-,84,85,86,87)/b41-30+
InChIKeySGELOYPGJSFZPB-AETRBLLXSA-N
XLogP17.48
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001176.40
LogP ≤ 517.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(4E)-2-[(E)-2-[4-[bis(7-hexyl-9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 139261511
(4E)-4-[[1-butyl-5-[(3E)-3-[(1-butyl-5-carboxy-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-oxido-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 139261517
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
zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[3,3-dimethyl-1-octyl-5-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 139261529
(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
(4E)-2-[(E)-[5-[4-(N-(4-carboxyphenyl)anilino)phenyl]-1-ethyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 139261556
(4E)-2-[(E)-[5-[4-(4-carboxy-N-(4-carboxyphenyl)anilino)phenyl]-1-ethyl-3,3-dimethylindol-2-ylidene]methyl]-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 139261558
4-[4,12-bis[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]benzoic acid
CID 102142006
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-carboxylate
CID 102231776
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCCCC[N+]1=C(/C=C2/C(=O)C(c3ccc(C4=C5C=CC(/C=C/c6ccc(N(CCCC)CCCC)cc6)=[N+]5[B-](F)(F)n5c(/C=C/c6ccc(N(CCCC)CCCC)cc6)ccc54)cc3)=C2[O-])C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of (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?
The InChIKey is SGELOYPGJSFZPB-AETRBLLXSA-N. The full InChI is InChI=1S/C75H92BF2N5O4/c1-8-13-18-19-20-21-22-23-24-25-52-81-66-45-36-59(74(86)87)53-65(66)75(6,7)69(81)54-64-72(84)71(73(64)85)58-34-32-57(33-35-58)70-67-46-43-62(41-30-55-26-37-60(38-27-55)79(48-14-9-2)49-15-10-3)82(67)76(77,78)83-63(44-47-68(70)83)42-31-56-28-39-61(40-29-56)80(50-16-11-4)51-17-12-5/h26-47,53-54H,8-25,48-52H2,1-7H3,(H-,84,85,86,87)/b41-30+.
What are the key properties of (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?
(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 has a molecular weight of 1176.40 g/mol, XLogP of 17.48, 33 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177456066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).