6-[2-[2-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methylimidazo[2,1-a]isoquinolin-4-ium

C64H70N4OS+2 — CID 123399867

IUPAC6-[2-[2-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methylimidazo[2,1-a]isoquinolin-4-ium
SMILESCCC1(CCc2ccccc2-c2n(-c3c(C(C)C)cc4c(oc5ccccc54)c3C(C)C)cc[n+]2C)c2ccccc2-c2n(-c3c(C(C)C)cc4c(sc5ccccc54)c3C(C)C)cc[n+]2C1(C)CC
InChIInChI=1S/C64H70N4OS/c1-13-63(11)64(14-2,52-28-20-17-27-47(52)62-67(35-36-68(62)63)58-49(40(5)6)38-51-46-26-19-22-30-54(46)70-60(51)56(58)42(9)10)32-31-43-23-15-16-24-44(43)61-65(12)33-34-66(61)57-48(39(3)4)37-50-45-25-18-21-29-53(45)69-59(50)55(57)41(7)8/h15-30,33-42H,13-14,31-32H2,1-12H3/q+2
InChIKeyJLJPCKPZGKLBNJ-UHFFFAOYSA-N
MW943.36 g/mol
LogP16.89
Rot. Bonds12

About 6-[2-[2-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methylimidazo[2,1-a]isoquinolin-4-ium

6-[2-[2-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methylimidazo[2,1-a]isoquinolin-4-ium (PubChem CID 123399867) has the molecular formula C64H70N4OS+2 and a molecular weight of 943.36 g/mol. Its IUPAC name is 6-[2-[2-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methylimidazo[2,1-a]isoquinolin-4-ium.

Molecular Properties

Compound Name6-[2-[2-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methylimidazo[2,1-a]isoquinolin-4-ium
PubChem CID123399867
Molecular FormulaC64H70N4OS+2
Molecular Weight943.36 g/mol
Exact Mass942.53
IUPAC Name6-[2-[2-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methylimidazo[2,1-a]isoquinolin-4-ium
SMILESCCC1(CCc2ccccc2-c2n(-c3c(C(C)C)cc4c(oc5ccccc54)c3C(C)C)cc[n+]2C)c2ccccc2-c2n(-c3c(C(C)C)cc4c(sc5ccccc54)c3C(C)C)cc[n+]2C1(C)CC
InChIInChI=1S/C64H70N4OS/c1-13-63(11)64(14-2,52-28-20-17-27-47(52)62-67(35-36-68(62)63)58-49(40(5)6)38-51-46-26-19-22-30-54(46)70-60(51)56(58)42(9)10)32-31-43-23-15-16-24-44(43)61-65(12)33-34-66(61)57-48(39(3)4)37-50-45-25-18-21-29-53(45)69-59(50)55(57)41(7)8/h15-30,33-42H,13-14,31-32H2,1-12H3/q+2
InChIKeyJLJPCKPZGKLBNJ-UHFFFAOYSA-N
XLogP16.89
TPSA30.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.36
LogP ≤ 516.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[2-[2-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methylimidazo[2,1-a]isoquinolin-4-ium with MolForge

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Related Compounds

9-[3-[(E)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)prop-1-enyl]-2-(fluoromethyl)-[1]benzothiolo[6,5-b][1]benzofuran-7-yl]carbazole
CID 146664308
12-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole
CID 155158580
7-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzothiolo[2,3-b]carbazole
CID 155159515
5-Dibenzothiophen-2-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 155160013
27-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-18-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 155160014
18-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)dibenzofuran-1-yl]-27-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 155160018
5-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 157460835
9-[1-Carbazol-9-yl-3-[5-(4-ethynylphenyl)pyrimidin-2-yl]-4-phenyldibenzofuran-2-yl]carbazole;9-[3,4,6,7,8,9-hexakis-phenyl-2-[8-(trifluoromethyl)-1,5-naphthyridin-4-yl]dibenzothiophen-1-yl]carbazole
CID 159483782
[2-[1-[2,4-Di(propan-2-yl)dibenzofuran-1-yl]imidazol-2-yl]phenyl]-[2-[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]-fluoro-methyl-lambda4-sulfane
CID 145179068
8-[1-(2,4-Dimethyldibenzofuran-3-yl)benzimidazol-2-yl]-2-(5-fluoro-2-pyridinyl)-5-methyl-[1]benzothiolo[2,3-b]pyridine
CID 176643933
2-Phenyl-1-[8-[6-(2-phenylimidazol-1-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]imidazole
CID 58059095
1-[2,4-Di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium
CID 58400906

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methylimidazo[2,1-a]isoquinolin-4-ium?
The IUPAC name of 6-[2-[2-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methylimidazo[2,1-a]isoquinolin-4-ium (CID 123399867) is 6-[2-[2-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methylimidazo[2,1-a]isoquinolin-4-ium.
What is the SMILES notation for 6-[2-[2-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methylimidazo[2,1-a]isoquinolin-4-ium?
The canonical SMILES for 6-[2-[2-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methylimidazo[2,1-a]isoquinolin-4-ium is CCC1(CCc2ccccc2-c2n(-c3c(C(C)C)cc4c(oc5ccccc54)c3C(C)C)cc[n+]2C)c2ccccc2-c2n(-c3c(C(C)C)cc4c(sc5ccccc54)c3C(C)C)cc[n+]2C1(C)CC.
What is the InChIKey of 6-[2-[2-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methylimidazo[2,1-a]isoquinolin-4-ium?
The InChIKey is JLJPCKPZGKLBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H70N4OS/c1-13-63(11)64(14-2,52-28-20-17-27-47(52)62-67(35-36-68(62)63)58-49(40(5)6)38-51-46-26-19-22-30-54(46)70-60(51)56(58)42(9)10)32-31-43-23-15-16-24-44(43)61-65(12)33-34-66(61)57-48(39(3)4)37-50-45-25-18-21-29-53(45)69-59(50)55(57)41(7)8/h15-30,33-42H,13-14,31-32H2,1-12H3/q+2.
What are the key properties of 6-[2-[2-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methylimidazo[2,1-a]isoquinolin-4-ium?
6-[2-[2-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methylimidazo[2,1-a]isoquinolin-4-ium has a molecular weight of 943.36 g/mol, XLogP of 16.89, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methylimidazo[2,1-a]isoquinolin-4-ium is sourced from PubChem (CID 123399867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).