2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[5-[4-(2'-butyl-6',6'-diethyl-9',11'-difluoro-1-oxospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,7'-benzo[a]quinolizin-5-ium]-7-yl)-2,5-dimethylphenyl]pentyl]phenyl]pyran-4-ylidene]propanedinitrile

C68H67F2N5O3+2 — CID 123138447

IUPAC2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[5-[4-(2'-butyl-6',6'-diethyl-9',11'-difluoro-1-oxospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,7'-benzo[a]quinolizin-5-ium]-7-yl)-2,5-dimethylphenyl]pentyl]phenyl]pyran-4-ylidene]propanedinitrile
SMILESCCCCc1cc[n+]2c(c1)-c1c(F)cc(F)cc1C1(OC(=O)c3cc(-c4cc(C)c(CCCCCc5ccc(C6=CC(=C(C#N)C#N)C=C(C=Cc7cc8c9c(c7)CCCN9CCC8)O6)cc5)cc4C)cc[n+]31)C2(CC)CC
InChIInChI=1S/C68H67F2N5O3/c1-6-9-15-47-26-30-74-61(36-47)64-59(40-56(69)41-60(64)70)68(67(74,7-2)8-3)75-31-27-51(38-62(75)66(76)78-68)58-33-44(4)50(32-45(58)5)17-12-10-11-16-46-20-23-49(24-21-46)63-39-54(55(42-71)43-72)37-57(77-63)25-22-48-34-52-18-13-28-73-29-14-19-53(35-48)65(52)73/h20-27,30-41H,6-19,28-29H2,1-5H3/q+2
InChIKeyDEOORHWUHGEJFD-UHFFFAOYSA-N
MW1040.31 g/mol
LogP14.20
Rot. Bonds15

About 2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[5-[4-(2'-butyl-6',6'-diethyl-9',11'-difluoro-1-oxospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,7'-benzo[a]quinolizin-5-ium]-7-yl)-2,5-dimethylphenyl]pentyl]phenyl]pyran-4-ylidene]propanedinitrile

2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[5-[4-(2'-butyl-6',6'-diethyl-9',11'-difluoro-1-oxospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,7'-benzo[a]quinolizin-5-ium]-7-yl)-2,5-dimethylphenyl]pentyl]phenyl]pyran-4-ylidene]propanedinitrile (PubChem CID 123138447) has the molecular formula C68H67F2N5O3+2 and a molecular weight of 1040.31 g/mol. Its IUPAC name is 2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[5-[4-(2'-butyl-6',6'-diethyl-9',11'-difluoro-1-oxospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,7'-benzo[a]quinolizin-5-ium]-7-yl)-2,5-dimethylphenyl]pentyl]phenyl]pyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[5-[4-(2'-butyl-6',6'-diethyl-9',11'-difluoro-1-oxospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,7'-benzo[a]quinolizin-5-ium]-7-yl)-2,5-dimethylphenyl]pentyl]phenyl]pyran-4-ylidene]propanedinitrile
PubChem CID123138447
Molecular FormulaC68H67F2N5O3+2
Molecular Weight1040.31 g/mol
Exact Mass1039.52
IUPAC Name2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[5-[4-(2'-butyl-6',6'-diethyl-9',11'-difluoro-1-oxospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,7'-benzo[a]quinolizin-5-ium]-7-yl)-2,5-dimethylphenyl]pentyl]phenyl]pyran-4-ylidene]propanedinitrile
SMILESCCCCc1cc[n+]2c(c1)-c1c(F)cc(F)cc1C1(OC(=O)c3cc(-c4cc(C)c(CCCCCc5ccc(C6=CC(=C(C#N)C#N)C=C(C=Cc7cc8c9c(c7)CCCN9CCC8)O6)cc5)cc4C)cc[n+]31)C2(CC)CC
InChIInChI=1S/C68H67F2N5O3/c1-6-9-15-47-26-30-74-61(36-47)64-59(40-56(69)41-60(64)70)68(67(74,7-2)8-3)75-31-27-51(38-62(75)66(76)78-68)58-33-44(4)50(32-45(58)5)17-12-10-11-16-46-20-23-49(24-21-46)63-39-54(55(42-71)43-72)37-57(77-63)25-22-48-34-52-18-13-28-73-29-14-19-53(35-48)65(52)73/h20-27,30-41H,6-19,28-29H2,1-5H3/q+2
InChIKeyDEOORHWUHGEJFD-UHFFFAOYSA-N
XLogP14.20
TPSA94.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.31
LogP ≤ 514.20
H-Bond Donors ≤ 50
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[5-[4-(2'-butyl-6',6'-diethyl-9',11'-difluoro-1-oxospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,7'-benzo[a]quinolizin-5-ium]-7-yl)-2,5-dimethylphenyl]pentyl]phenyl]pyran-4-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-8-[4-[9-[4-[4-[5-[4-(2,5-dimethylphenyl)-2-pyridin-2-ylphenyl]-4,5-dimethylheptyl]-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-1,5,6,9a-tetrahydrofluoren-9-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
CID 123357790
methyl 1-[(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)methyl]-4-[4-[10-[4-[4-[18-(2,4-dimethylhexa-1,3,5-trien-3-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]-9-methyl-10H-phenanthren-9-yl]phenyl]pyridin-1-ium-2-carboxylate
CID 123375290
2-[2-[2-[6-[4-[3-[3-(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)-1-oxo-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-7-yl]propyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 123681827
methyl 5-[3-[4-[7-[2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl]phenyl]propyl]-1-[(6,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-7-yl)methyl]pyridin-1-ium-2-carboxylate
CID 123756361
(8,8-Diethyl-10,12-difluoropyrido[2,1-a][2]benzazepin-5-ium-7-yl)methyl 5-[2-[4-[7-[2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl]phenyl]ethyl]-1-methylpyridin-1-ium-2-carboxylate
CID 123897396
3-(8',9,10',11-tetrafluorospiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]-6-yl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
CID 145634336
3-[2-[1-[(9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-ylidene)methyl]pyridin-1-ium-2-yl]-3,5-difluorophenyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one
CID 169840242
Methyl 10-(4-methylphenyl)-13,16,36-triazonianonacyclo[24.10.1.01,14.02,7.08,13.016,25.019,24.030,37.031,36]heptatriaconta-2,4,6,8(13),9,11,16(25),17,19,21,23,26,28,30(37),31,33,35-heptadecaene-12-carboxylate
CID 123173553
Methyl 17-(4-methylphenyl)-36-phenyl-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate
CID 123381193
6-[2-[[7-(2-methylisoquinolin-2-ium-1-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
CID 123396484
18-(4-Methylphenyl)-37-phenyl-14-oxa-11,29,40-triazonianonacyclo[26.10.1.113,16.02,11.03,8.021,26.029,34.035,39.020,40]tetraconta-1(38),2(11),3,5,7,9,16,18,20(40),21,23,25,29,31,33,35(39),36-heptadecaen-15-one
CID 123426106
Methyl 17-(4-methylphenyl)-11,14,28-triazoniaoctacyclo[25.10.1.02,11.03,8.014,19.020,25.028,33.034,38]octatriaconta-1(37),2(11),3,5,7,9,14(19),15,17,20,22,24,28,30,32,34(38),35-heptadecaene-15-carboxylate
CID 123560911

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[5-[4-(2'-butyl-6',6'-diethyl-9',11'-difluoro-1-oxospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,7'-benzo[a]quinolizin-5-ium]-7-yl)-2,5-dimethylphenyl]pentyl]phenyl]pyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[5-[4-(2'-butyl-6',6'-diethyl-9',11'-difluoro-1-oxospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,7'-benzo[a]quinolizin-5-ium]-7-yl)-2,5-dimethylphenyl]pentyl]phenyl]pyran-4-ylidene]propanedinitrile (CID 123138447) is 2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[5-[4-(2'-butyl-6',6'-diethyl-9',11'-difluoro-1-oxospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,7'-benzo[a]quinolizin-5-ium]-7-yl)-2,5-dimethylphenyl]pentyl]phenyl]pyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[5-[4-(2'-butyl-6',6'-diethyl-9',11'-difluoro-1-oxospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,7'-benzo[a]quinolizin-5-ium]-7-yl)-2,5-dimethylphenyl]pentyl]phenyl]pyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[5-[4-(2'-butyl-6',6'-diethyl-9',11'-difluoro-1-oxospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,7'-benzo[a]quinolizin-5-ium]-7-yl)-2,5-dimethylphenyl]pentyl]phenyl]pyran-4-ylidene]propanedinitrile is CCCCc1cc[n+]2c(c1)-c1c(F)cc(F)cc1C1(OC(=O)c3cc(-c4cc(C)c(CCCCCc5ccc(C6=CC(=C(C#N)C#N)C=C(C=Cc7cc8c9c(c7)CCCN9CCC8)O6)cc5)cc4C)cc[n+]31)C2(CC)CC.
What is the InChIKey of 2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[5-[4-(2'-butyl-6',6'-diethyl-9',11'-difluoro-1-oxospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,7'-benzo[a]quinolizin-5-ium]-7-yl)-2,5-dimethylphenyl]pentyl]phenyl]pyran-4-ylidene]propanedinitrile?
The InChIKey is DEOORHWUHGEJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H67F2N5O3/c1-6-9-15-47-26-30-74-61(36-47)64-59(40-56(69)41-60(64)70)68(67(74,7-2)8-3)75-31-27-51(38-62(75)66(76)78-68)58-33-44(4)50(32-45(58)5)17-12-10-11-16-46-20-23-49(24-21-46)63-39-54(55(42-71)43-72)37-57(77-63)25-22-48-34-52-18-13-28-73-29-14-19-53(35-48)65(52)73/h20-27,30-41H,6-19,28-29H2,1-5H3/q+2.
What are the key properties of 2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[5-[4-(2'-butyl-6',6'-diethyl-9',11'-difluoro-1-oxospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,7'-benzo[a]quinolizin-5-ium]-7-yl)-2,5-dimethylphenyl]pentyl]phenyl]pyran-4-ylidene]propanedinitrile?
2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[5-[4-(2'-butyl-6',6'-diethyl-9',11'-difluoro-1-oxospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,7'-benzo[a]quinolizin-5-ium]-7-yl)-2,5-dimethylphenyl]pentyl]phenyl]pyran-4-ylidene]propanedinitrile has a molecular weight of 1040.31 g/mol, XLogP of 14.20, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[4-[5-[4-(2'-butyl-6',6'-diethyl-9',11'-difluoro-1-oxospiro[[1,3]oxazolo[3,4-a]pyridin-4-ium-3,7'-benzo[a]quinolizin-5-ium]-7-yl)-2,5-dimethylphenyl]pentyl]phenyl]pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 123138447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).