1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methyl-6-[2-[2-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phenyl]ethyl]imidazo[2,1-a]isoquinolin-4-ium

C64H72N4S+2 — CID 123574868

IUPAC1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methyl-6-[2-[2-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phenyl]ethyl]imidazo[2,1-a]isoquinolin-4-ium
SMILESCCC1(CCc2ccccc2-c2n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cc[n+]2C)c2ccccc2-c2n(-c3c(C(C)C)cc4c(sc5ccccc54)c3C(C)C)cc[n+]2C1(C)CC
InChIInChI=1S/C64H72N4S/c1-13-63(11)64(14-2,33-32-46-26-18-19-27-48(46)61-65(12)34-35-66(61)58-51(41(3)4)38-47(39-52(58)42(5)6)45-24-16-15-17-25-45)55-30-22-20-29-50(55)62-67(36-37-68(62)63)59-53(43(7)8)40-54-49-28-21-23-31-56(49)69-60(54)57(59)44(9)10/h15-31,34-44H,13-14,32-33H2,1-12H3/q+2
InChIKeyQJMSCBLTBURBBN-UHFFFAOYSA-N
MW929.37 g/mol
LogP16.66
Rot. Bonds13

About 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methyl-6-[2-[2-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phenyl]ethyl]imidazo[2,1-a]isoquinolin-4-ium

1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methyl-6-[2-[2-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phenyl]ethyl]imidazo[2,1-a]isoquinolin-4-ium (PubChem CID 123574868) has the molecular formula C64H72N4S+2 and a molecular weight of 929.37 g/mol. Its IUPAC name is 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methyl-6-[2-[2-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phenyl]ethyl]imidazo[2,1-a]isoquinolin-4-ium.

Molecular Properties

Compound Name1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methyl-6-[2-[2-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phenyl]ethyl]imidazo[2,1-a]isoquinolin-4-ium
PubChem CID123574868
Molecular FormulaC64H72N4S+2
Molecular Weight929.37 g/mol
Exact Mass928.55
IUPAC Name1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methyl-6-[2-[2-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phenyl]ethyl]imidazo[2,1-a]isoquinolin-4-ium
SMILESCCC1(CCc2ccccc2-c2n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cc[n+]2C)c2ccccc2-c2n(-c3c(C(C)C)cc4c(sc5ccccc54)c3C(C)C)cc[n+]2C1(C)CC
InChIInChI=1S/C64H72N4S/c1-13-63(11)64(14-2,33-32-46-26-18-19-27-48(46)61-65(12)34-35-66(61)58-51(41(3)4)38-47(39-52(58)42(5)6)45-24-16-15-17-25-45)55-30-22-20-29-50(55)62-67(36-37-68(62)63)59-53(43(7)8)40-54-49-28-21-23-31-56(49)69-60(54)57(59)44(9)10/h15-31,34-44H,13-14,32-33H2,1-12H3/q+2
InChIKeyQJMSCBLTBURBBN-UHFFFAOYSA-N
XLogP16.66
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.37
LogP ≤ 516.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium;1,2,12-trimethylimidazo[1,2-f]phenanthridin-4-ium
CID 160723478
1-(2,6-diphenyl-4-propan-2-ylphenyl)-2-(4-fluoro-2-methylphenyl)-3-methylimidazol-3-ium;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-(2-propan-2-yldibenzofuran-3-yl)imidazol-1-ium;1,2,12-trimethylimidazo[1,2-f]phenanthridin-4-ium
CID 159340721
9-[2-[5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5-methylimidazo[2,1-a]isoquinolin-4-ium-6-yl]ethyl]-5-phenyl-20-oxa-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 123978412
5,6-diethyl-1-(2-heptan-2-yl-6-propan-2-ylphenyl)-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123633687
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;pentakis(1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole);bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);pentakis(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole)
CID 157479785
7-(5H-imidazo[2,1-a]isoindol-4-ium-1-yl)-6,8-di(propan-2-yl)-[1]benzothiolo[3,2-b]pyridine
CID 158101859
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-5,5-diethyl-6H-imidazo[2,1-a]isoquinolin-4-ium
CID 123158587
1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenyl-4,5-dihydroimidazole
CID 58400849
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311
5,6-diethyl-12-(2-heptan-2-yl-6-propan-2-ylphenyl)-6-methyl-5-[3-[3-(3-methyldibenzothiophen-4-yl)isoquinolin-2-ium-2-yl]propyl]benzimidazolo[2,1-a]isoquinolin-7-ium
CID 123728543
6-butyl-15-[2-[2-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]phenyl]ethyl]-14,14-diethyl-3-thia-16-azoniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaene
CID 123289270
3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium
CID 167365274

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methyl-6-[2-[2-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phenyl]ethyl]imidazo[2,1-a]isoquinolin-4-ium?
The IUPAC name of 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methyl-6-[2-[2-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phenyl]ethyl]imidazo[2,1-a]isoquinolin-4-ium (CID 123574868) is 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methyl-6-[2-[2-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phenyl]ethyl]imidazo[2,1-a]isoquinolin-4-ium.
What is the SMILES notation for 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methyl-6-[2-[2-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phenyl]ethyl]imidazo[2,1-a]isoquinolin-4-ium?
The canonical SMILES for 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methyl-6-[2-[2-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phenyl]ethyl]imidazo[2,1-a]isoquinolin-4-ium is CCC1(CCc2ccccc2-c2n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(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 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methyl-6-[2-[2-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phenyl]ethyl]imidazo[2,1-a]isoquinolin-4-ium?
The InChIKey is QJMSCBLTBURBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H72N4S/c1-13-63(11)64(14-2,33-32-46-26-18-19-27-48(46)61-65(12)34-35-66(61)58-51(41(3)4)38-47(39-52(58)42(5)6)45-24-16-15-17-25-45)55-30-22-20-29-50(55)62-67(36-37-68(62)63)59-53(43(7)8)40-54-49-28-21-23-31-56(49)69-60(54)57(59)44(9)10/h15-31,34-44H,13-14,32-33H2,1-12H3/q+2.
What are the key properties of 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methyl-6-[2-[2-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phenyl]ethyl]imidazo[2,1-a]isoquinolin-4-ium?
1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methyl-6-[2-[2-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phenyl]ethyl]imidazo[2,1-a]isoquinolin-4-ium has a molecular weight of 929.37 g/mol, XLogP of 16.66, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-5,6-diethyl-5-methyl-6-[2-[2-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phenyl]ethyl]imidazo[2,1-a]isoquinolin-4-ium is sourced from PubChem (CID 123574868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).