difluoro-[(2Z)-2-[[5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]methylidene]-3,5-dimethyl-4-propylpyrrol-1-ium-1-yl]borane;difluoro-[2-[[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane;difluoro-[2-[(1-methyl-5-phenylpyrrol-1-ium-2-ylidene)methyl]-5-propylpyrrol-1-yl]borane;difluoro-[(5Z)-2-propyl-5-[(1,3,5-trimethylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]borane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[[1-methyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(1-methyl-5-thiophen-2-ylpyrrol-1-ium-2-ylidene)methyl]pyrrol-1-yl]-difluoroborane;[(5Z)-2-(4-ethoxyphenyl)-5-[(1-methyl-5-phenylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane

C151H157B7F14N15O4S+7 — CID 159440589

IUPACdifluoro-[(2Z)-2-[[5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]methylidene]-3,5-dimethyl-4-propylpyrrol-1-ium-1-yl]borane;difluoro-[2-[[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane;difluoro-[2-[(1-methyl-5-phenylpyrrol-1-ium-2-ylidene)methyl]-5-propylpyrrol-1-yl]borane;difluoro-[(5Z)-2-propyl-5-[(1,3,5-trimethylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]borane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[[1-methyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(1-methyl-5-thiophen-2-ylpyrrol-1-ium-2-ylidene)methyl]pyrrol-1-yl]-difluoroborane;[(5Z)-2-(4-ethoxyphenyl)-5-[(1-methyl-5-phenylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane
SMILESCCCC1=C(C)/C(=C/c2ccc(-c3ccc(OC)cc3)n2C)[N+](B(F)F)=C1C.CCCC1=[N+](B(F)F)/C(=C\c2c(C)cc(C)n2C)C=C1.CCCc1ccc(C=C2C=CC(/C=C/C=C/c3ccccc3)=[N+]2C)n1B(F)F.CCCc1ccc(C=C2C=CC(c3ccccc3)=[N+]2C)n1B(F)F.CCOc1ccc(/C=C/c2ccc(C=C3C=CC(c4ccc[nH]4)=[N+]3C)n2B(F)F)cc1.CCOc1ccc(/C=C/c2ccc(C=C3C=CC(c4cccs4)=[N+]3C)n2B(F)F)cc1.CCOc1ccc(C2=[N+](B(F)F)/C(=C\c3ccc(-c4ccccc4)n3C)C=C2)cc1
InChIInChI=1S/C24H22BF2N3O.C24H22BF2N2OS.C24H22BF2N2O.C23H24BF2N2.C22H26BF2N2O.C19H20BF2N2.C15H20BF2N2/c1-3-31-22-13-7-18(8-14-22)6-9-19-10-11-21(30(19)25(26)27)17-20-12-15-24(29(20)2)23-5-4-16-28-23;1-3-30-22-13-7-18(8-14-22)6-9-19-10-11-21(29(19)25(26)27)17-20-12-15-23(28(20)2)24-5-4-16-31-24;1-3-30-22-13-9-19(10-14-22)24-16-12-21(29(24)25(26)27)17-20-11-15-23(28(20)2)18-7-5-4-6-8-18;1-3-9-21-15-17-23(28(21)24(25)26)18-22-16-14-20(27(22)2)13-8-7-12-19-10-5-4-6-11-19;1-6-7-20-15(2)22(27(16(20)3)23(24)25)14-18-10-13-21(26(18)4)17-8-11-19(28-5)12-9-17;1-3-7-16-10-11-18(24(16)20(21)22)14-17-12-13-19(23(17)2)15-8-5-4-6-9-15;1-5-6-13-7-8-14(20(13)16(17)18)10-15-11(2)9-12(3)19(15)4/h2*4-17H,3H2,1-2H3;4-17H,3H2,1-2H3;4-8,10-18H,3,9H2,1-2H3;8-14H,6-7H2,1-5H3;4-6,8-14H,3,7H2,1-2H3;7-10H,5-6H2,1-4H3/q;6*+1/p+1/b9-6+,20-17?;9-6+;;12-7+,13-8+;;;
InChIKeyGYWPLDQIBVAFPX-CQBSHNPZSA-O
MW2619.74 g/mol
LogP35.59
Rot. Bonds42

About difluoro-[(2Z)-2-[[5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]methylidene]-3,5-dimethyl-4-propylpyrrol-1-ium-1-yl]borane;difluoro-[2-[[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane;difluoro-[2-[(1-methyl-5-phenylpyrrol-1-ium-2-ylidene)methyl]-5-propylpyrrol-1-yl]borane;difluoro-[(5Z)-2-propyl-5-[(1,3,5-trimethylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]borane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[[1-methyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(1-methyl-5-thiophen-2-ylpyrrol-1-ium-2-ylidene)methyl]pyrrol-1-yl]-difluoroborane;[(5Z)-2-(4-ethoxyphenyl)-5-[(1-methyl-5-phenylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane

difluoro-[(2Z)-2-[[5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]methylidene]-3,5-dimethyl-4-propylpyrrol-1-ium-1-yl]borane;difluoro-[2-[[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane;difluoro-[2-[(1-methyl-5-phenylpyrrol-1-ium-2-ylidene)methyl]-5-propylpyrrol-1-yl]borane;difluoro-[(5Z)-2-propyl-5-[(1,3,5-trimethylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]borane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[[1-methyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(1-methyl-5-thiophen-2-ylpyrrol-1-ium-2-ylidene)methyl]pyrrol-1-yl]-difluoroborane;[(5Z)-2-(4-ethoxyphenyl)-5-[(1-methyl-5-phenylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane (PubChem CID 159440589) has the molecular formula C151H157B7F14N15O4S+7 and a molecular weight of 2619.74 g/mol. Its IUPAC name is difluoro-[(2Z)-2-[[5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]methylidene]-3,5-dimethyl-4-propylpyrrol-1-ium-1-yl]borane;difluoro-[2-[[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane;difluoro-[2-[(1-methyl-5-phenylpyrrol-1-ium-2-ylidene)methyl]-5-propylpyrrol-1-yl]borane;difluoro-[(5Z)-2-propyl-5-[(1,3,5-trimethylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]borane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[[1-methyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(1-methyl-5-thiophen-2-ylpyrrol-1-ium-2-ylidene)methyl]pyrrol-1-yl]-difluoroborane;[(5Z)-2-(4-ethoxyphenyl)-5-[(1-methyl-5-phenylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane.

Molecular Properties

Compound Namedifluoro-[(2Z)-2-[[5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]methylidene]-3,5-dimethyl-4-propylpyrrol-1-ium-1-yl]borane;difluoro-[2-[[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane;difluoro-[2-[(1-methyl-5-phenylpyrrol-1-ium-2-ylidene)methyl]-5-propylpyrrol-1-yl]borane;difluoro-[(5Z)-2-propyl-5-[(1,3,5-trimethylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]borane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[[1-methyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(1-methyl-5-thiophen-2-ylpyrrol-1-ium-2-ylidene)methyl]pyrrol-1-yl]-difluoroborane;[(5Z)-2-(4-ethoxyphenyl)-5-[(1-methyl-5-phenylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane
PubChem CID159440589
Molecular FormulaC151H157B7F14N15O4S+7
Molecular Weight2619.74 g/mol
Exact Mass2619.27
IUPAC Namedifluoro-[(2Z)-2-[[5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]methylidene]-3,5-dimethyl-4-propylpyrrol-1-ium-1-yl]borane;difluoro-[2-[[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane;difluoro-[2-[(1-methyl-5-phenylpyrrol-1-ium-2-ylidene)methyl]-5-propylpyrrol-1-yl]borane;difluoro-[(5Z)-2-propyl-5-[(1,3,5-trimethylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]borane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[[1-methyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(1-methyl-5-thiophen-2-ylpyrrol-1-ium-2-ylidene)methyl]pyrrol-1-yl]-difluoroborane;[(5Z)-2-(4-ethoxyphenyl)-5-[(1-methyl-5-phenylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane
SMILESCCCC1=C(C)/C(=C/c2ccc(-c3ccc(OC)cc3)n2C)[N+](B(F)F)=C1C.CCCC1=[N+](B(F)F)/C(=C\c2c(C)cc(C)n2C)C=C1.CCCc1ccc(C=C2C=CC(/C=C/C=C/c3ccccc3)=[N+]2C)n1B(F)F.CCCc1ccc(C=C2C=CC(c3ccccc3)=[N+]2C)n1B(F)F.CCOc1ccc(/C=C/c2ccc(C=C3C=CC(c4ccc[nH]4)=[N+]3C)n2B(F)F)cc1.CCOc1ccc(/C=C/c2ccc(C=C3C=CC(c4cccs4)=[N+]3C)n2B(F)F)cc1.CCOc1ccc(C2=[N+](B(F)F)/C(=C\c3ccc(-c4ccccc4)n3C)C=C2)cc1
InChIInChI=1S/C24H22BF2N3O.C24H22BF2N2OS.C24H22BF2N2O.C23H24BF2N2.C22H26BF2N2O.C19H20BF2N2.C15H20BF2N2/c1-3-31-22-13-7-18(8-14-22)6-9-19-10-11-21(30(19)25(26)27)17-20-12-15-24(29(20)2)23-5-4-16-28-23;1-3-30-22-13-7-18(8-14-22)6-9-19-10-11-21(29(19)25(26)27)17-20-12-15-23(28(20)2)24-5-4-16-31-24;1-3-30-22-13-9-19(10-14-22)24-16-12-21(29(24)25(26)27)17-20-11-15-23(28(20)2)18-7-5-4-6-8-18;1-3-9-21-15-17-23(28(21)24(25)26)18-22-16-14-20(27(22)2)13-8-7-12-19-10-5-4-6-11-19;1-6-7-20-15(2)22(27(16(20)3)23(24)25)14-18-10-13-21(26(18)4)17-8-11-19(28-5)12-9-17;1-3-7-16-10-11-18(24(16)20(21)22)14-17-12-13-19(23(17)2)15-8-5-4-6-9-15;1-5-6-13-7-8-14(20(13)16(17)18)10-15-11(2)9-12(3)19(15)4/h2*4-17H,3H2,1-2H3;4-17H,3H2,1-2H3;4-8,10-18H,3,9H2,1-2H3;8-14H,6-7H2,1-5H3;4-6,8-14H,3,7H2,1-2H3;7-10H,5-6H2,1-4H3/q;6*+1/p+1/b9-6+,20-17?;9-6+;;12-7+,13-8+;;;
InChIKeyGYWPLDQIBVAFPX-CQBSHNPZSA-O
XLogP35.59
TPSA108.29 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002619.74
LogP ≤ 535.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze difluoro-[(2Z)-2-[[5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]methylidene]-3,5-dimethyl-4-propylpyrrol-1-ium-1-yl]borane;difluoro-[2-[[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane;difluoro-[2-[(1-methyl-5-phenylpyrrol-1-ium-2-ylidene)methyl]-5-propylpyrrol-1-yl]borane;difluoro-[(5Z)-2-propyl-5-[(1,3,5-trimethylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]borane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[[1-methyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(1-methyl-5-thiophen-2-ylpyrrol-1-ium-2-ylidene)methyl]pyrrol-1-yl]-difluoroborane;[(5Z)-2-(4-ethoxyphenyl)-5-[(1-methyl-5-phenylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane with MolForge

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Related Compounds

2-[2-[5-(4-Ethoxyphenyl)-3-methylselenophen-2-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-ethynoxyphenyl)-3-methylselenophene;2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methyl-1-prop-2-enylpyrrol-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-methyl-1-prop-2-enylpyrrole;2-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-5-(4-methoxyphenyl)-3-methylthiophene;2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-5-thiophen-2-ylthiophen-2-yl)cyclopenten-1-yl]-3-methyl-5-thiophen-2-ylthiophene;molecular hydrogen
CID 160930256
4-[5-(1,2-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1,3-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]-3-methylpyridine;4-[2-(4-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-(4-thiophen-3-ylphenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]pyridine
CID 164976025
4-[5-(1,2-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1,3-dimethylpiperidin-4-yl)-2-(4-fluorophenyl)-1H-pyrrol-3-yl]pyridine;4-[2-(4-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-(4-thiophen-3-ylphenyl)-1H-pyrrol-3-yl]pyridine;4-[5-(1-methylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]pyridine
CID 165067612
2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaene-5-sulfonic acid;2-[2,2-difluoro-12-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethyl formate;2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetic acid;2-[4-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)phenoxy]acetic acid;methane;methyl 2-[4-[(E)-2-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetate;sulfur trioxide
CID 157104080
N-benzylbutan-1-amine;N-butylhexan-1-amine;bis(N-butylpentan-1-amine);N-(cyclohexylmethyl)butan-1-amine;N-(cyclohexylmethyl)propan-1-amine;N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]butan-1-amine;N-(2,2-dimethylpropyl)pentan-1-amine;N-(1H-indol-3-ylmethyl)pentan-1-amine;N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]butan-1-amine;N-[(4-phenylmethoxyphenyl)methyl]butan-1-amine;N-(3-phenylpropyl)butan-1-amine;N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine;N-(thiophen-3-ylmethyl)butan-1-amine;N-(thiophen-3-ylmethyl)pentan-1-amine
CID 159768103

Frequently Asked Questions

What is the IUPAC name of difluoro-[(2Z)-2-[[5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]methylidene]-3,5-dimethyl-4-propylpyrrol-1-ium-1-yl]borane;difluoro-[2-[[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane;difluoro-[2-[(1-methyl-5-phenylpyrrol-1-ium-2-ylidene)methyl]-5-propylpyrrol-1-yl]borane;difluoro-[(5Z)-2-propyl-5-[(1,3,5-trimethylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]borane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[[1-methyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(1-methyl-5-thiophen-2-ylpyrrol-1-ium-2-ylidene)methyl]pyrrol-1-yl]-difluoroborane;[(5Z)-2-(4-ethoxyphenyl)-5-[(1-methyl-5-phenylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane?
The IUPAC name of difluoro-[(2Z)-2-[[5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]methylidene]-3,5-dimethyl-4-propylpyrrol-1-ium-1-yl]borane;difluoro-[2-[[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane;difluoro-[2-[(1-methyl-5-phenylpyrrol-1-ium-2-ylidene)methyl]-5-propylpyrrol-1-yl]borane;difluoro-[(5Z)-2-propyl-5-[(1,3,5-trimethylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]borane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[[1-methyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(1-methyl-5-thiophen-2-ylpyrrol-1-ium-2-ylidene)methyl]pyrrol-1-yl]-difluoroborane;[(5Z)-2-(4-ethoxyphenyl)-5-[(1-methyl-5-phenylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane (CID 159440589) is difluoro-[(2Z)-2-[[5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]methylidene]-3,5-dimethyl-4-propylpyrrol-1-ium-1-yl]borane;difluoro-[2-[[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane;difluoro-[2-[(1-methyl-5-phenylpyrrol-1-ium-2-ylidene)methyl]-5-propylpyrrol-1-yl]borane;difluoro-[(5Z)-2-propyl-5-[(1,3,5-trimethylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]borane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[[1-methyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(1-methyl-5-thiophen-2-ylpyrrol-1-ium-2-ylidene)methyl]pyrrol-1-yl]-difluoroborane;[(5Z)-2-(4-ethoxyphenyl)-5-[(1-methyl-5-phenylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane.
What is the SMILES notation for difluoro-[(2Z)-2-[[5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]methylidene]-3,5-dimethyl-4-propylpyrrol-1-ium-1-yl]borane;difluoro-[2-[[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane;difluoro-[2-[(1-methyl-5-phenylpyrrol-1-ium-2-ylidene)methyl]-5-propylpyrrol-1-yl]borane;difluoro-[(5Z)-2-propyl-5-[(1,3,5-trimethylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]borane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[[1-methyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(1-methyl-5-thiophen-2-ylpyrrol-1-ium-2-ylidene)methyl]pyrrol-1-yl]-difluoroborane;[(5Z)-2-(4-ethoxyphenyl)-5-[(1-methyl-5-phenylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane?
The canonical SMILES for difluoro-[(2Z)-2-[[5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]methylidene]-3,5-dimethyl-4-propylpyrrol-1-ium-1-yl]borane;difluoro-[2-[[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane;difluoro-[2-[(1-methyl-5-phenylpyrrol-1-ium-2-ylidene)methyl]-5-propylpyrrol-1-yl]borane;difluoro-[(5Z)-2-propyl-5-[(1,3,5-trimethylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]borane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[[1-methyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(1-methyl-5-thiophen-2-ylpyrrol-1-ium-2-ylidene)methyl]pyrrol-1-yl]-difluoroborane;[(5Z)-2-(4-ethoxyphenyl)-5-[(1-methyl-5-phenylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane is CCCC1=C(C)/C(=C/c2ccc(-c3ccc(OC)cc3)n2C)[N+](B(F)F)=C1C.CCCC1=[N+](B(F)F)/C(=C\c2c(C)cc(C)n2C)C=C1.CCCc1ccc(C=C2C=CC(/C=C/C=C/c3ccccc3)=[N+]2C)n1B(F)F.CCCc1ccc(C=C2C=CC(c3ccccc3)=[N+]2C)n1B(F)F.CCOc1ccc(/C=C/c2ccc(C=C3C=CC(c4ccc[nH]4)=[N+]3C)n2B(F)F)cc1.CCOc1ccc(/C=C/c2ccc(C=C3C=CC(c4cccs4)=[N+]3C)n2B(F)F)cc1.CCOc1ccc(C2=[N+](B(F)F)/C(=C\c3ccc(-c4ccccc4)n3C)C=C2)cc1.
What is the InChIKey of difluoro-[(2Z)-2-[[5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]methylidene]-3,5-dimethyl-4-propylpyrrol-1-ium-1-yl]borane;difluoro-[2-[[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane;difluoro-[2-[(1-methyl-5-phenylpyrrol-1-ium-2-ylidene)methyl]-5-propylpyrrol-1-yl]borane;difluoro-[(5Z)-2-propyl-5-[(1,3,5-trimethylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]borane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[[1-methyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(1-methyl-5-thiophen-2-ylpyrrol-1-ium-2-ylidene)methyl]pyrrol-1-yl]-difluoroborane;[(5Z)-2-(4-ethoxyphenyl)-5-[(1-methyl-5-phenylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane?
The InChIKey is GYWPLDQIBVAFPX-CQBSHNPZSA-O. The full InChI is InChI=1S/C24H22BF2N3O.C24H22BF2N2OS.C24H22BF2N2O.C23H24BF2N2.C22H26BF2N2O.C19H20BF2N2.C15H20BF2N2/c1-3-31-22-13-7-18(8-14-22)6-9-19-10-11-21(30(19)25(26)27)17-20-12-15-24(29(20)2)23-5-4-16-28-23;1-3-30-22-13-7-18(8-14-22)6-9-19-10-11-21(29(19)25(26)27)17-20-12-15-23(28(20)2)24-5-4-16-31-24;1-3-30-22-13-9-19(10-14-22)24-16-12-21(29(24)25(26)27)17-20-11-15-23(28(20)2)18-7-5-4-6-8-18;1-3-9-21-15-17-23(28(21)24(25)26)18-22-16-14-20(27(22)2)13-8-7-12-19-10-5-4-6-11-19;1-6-7-20-15(2)22(27(16(20)3)23(24)25)14-18-10-13-21(26(18)4)17-8-11-19(28-5)12-9-17;1-3-7-16-10-11-18(24(16)20(21)22)14-17-12-13-19(23(17)2)15-8-5-4-6-9-15;1-5-6-13-7-8-14(20(13)16(17)18)10-15-11(2)9-12(3)19(15)4/h2*4-17H,3H2,1-2H3;4-17H,3H2,1-2H3;4-8,10-18H,3,9H2,1-2H3;8-14H,6-7H2,1-5H3;4-6,8-14H,3,7H2,1-2H3;7-10H,5-6H2,1-4H3/q;6*+1/p+1/b9-6+,20-17?;9-6+;;12-7+,13-8+;;;.
What are the key properties of difluoro-[(2Z)-2-[[5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]methylidene]-3,5-dimethyl-4-propylpyrrol-1-ium-1-yl]borane;difluoro-[2-[[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane;difluoro-[2-[(1-methyl-5-phenylpyrrol-1-ium-2-ylidene)methyl]-5-propylpyrrol-1-yl]borane;difluoro-[(5Z)-2-propyl-5-[(1,3,5-trimethylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]borane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[[1-methyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(1-methyl-5-thiophen-2-ylpyrrol-1-ium-2-ylidene)methyl]pyrrol-1-yl]-difluoroborane;[(5Z)-2-(4-ethoxyphenyl)-5-[(1-methyl-5-phenylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane?
difluoro-[(2Z)-2-[[5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]methylidene]-3,5-dimethyl-4-propylpyrrol-1-ium-1-yl]borane;difluoro-[2-[[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane;difluoro-[2-[(1-methyl-5-phenylpyrrol-1-ium-2-ylidene)methyl]-5-propylpyrrol-1-yl]borane;difluoro-[(5Z)-2-propyl-5-[(1,3,5-trimethylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]borane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[[1-methyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(1-methyl-5-thiophen-2-ylpyrrol-1-ium-2-ylidene)methyl]pyrrol-1-yl]-difluoroborane;[(5Z)-2-(4-ethoxyphenyl)-5-[(1-methyl-5-phenylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane has a molecular weight of 2619.74 g/mol, XLogP of 35.59, 42 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[(2Z)-2-[[5-(4-methoxyphenyl)-1-methylpyrrol-2-yl]methylidene]-3,5-dimethyl-4-propylpyrrol-1-ium-1-yl]borane;difluoro-[2-[[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane;difluoro-[2-[(1-methyl-5-phenylpyrrol-1-ium-2-ylidene)methyl]-5-propylpyrrol-1-yl]borane;difluoro-[(5Z)-2-propyl-5-[(1,3,5-trimethylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]borane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[[1-methyl-5-(1H-pyrrol-2-yl)pyrrol-1-ium-2-ylidene]methyl]pyrrol-1-yl]-difluoroborane;[2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(1-methyl-5-thiophen-2-ylpyrrol-1-ium-2-ylidene)methyl]pyrrol-1-yl]-difluoroborane;[(5Z)-2-(4-ethoxyphenyl)-5-[(1-methyl-5-phenylpyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane is sourced from PubChem (CID 159440589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).