2-[3-(3,5-dithiophen-2-ylphenyl)phenyl]-5,6,6-triethyl-5-methylisoquinolino[3,2-a]isoquinolin-7-ium

C44H40NS2+ — CID 123461105

IUPAC2-[3-(3,5-dithiophen-2-ylphenyl)phenyl]-5,6,6-triethyl-5-methylisoquinolino[3,2-a]isoquinolin-7-ium
SMILESCCC1(C)c2ccc(-c3cccc(-c4cc(-c5cccs5)cc(-c5cccs5)c4)c3)cc2-c2cc3ccccc3c[n+]2C1(CC)CC
InChIInChI=1S/C44H40NS2/c1-5-43(4)39-20-19-33(27-38(39)40-28-32-13-8-9-14-34(32)29-45(40)44(43,6-2)7-3)30-15-10-16-31(23-30)35-24-36(41-17-11-21-46-41)26-37(25-35)42-18-12-22-47-42/h8-29H,5-7H2,1-4H3/q+1
InChIKeyJRCNWSIDLGFVIJ-UHFFFAOYSA-N
MW646.95 g/mol
LogP12.78
Rot. Bonds7

About 2-[3-(3,5-dithiophen-2-ylphenyl)phenyl]-5,6,6-triethyl-5-methylisoquinolino[3,2-a]isoquinolin-7-ium

2-[3-(3,5-dithiophen-2-ylphenyl)phenyl]-5,6,6-triethyl-5-methylisoquinolino[3,2-a]isoquinolin-7-ium (PubChem CID 123461105) has the molecular formula C44H40NS2+ and a molecular weight of 646.95 g/mol. Its IUPAC name is 2-[3-(3,5-dithiophen-2-ylphenyl)phenyl]-5,6,6-triethyl-5-methylisoquinolino[3,2-a]isoquinolin-7-ium.

Molecular Properties

Compound Name2-[3-(3,5-dithiophen-2-ylphenyl)phenyl]-5,6,6-triethyl-5-methylisoquinolino[3,2-a]isoquinolin-7-ium
PubChem CID123461105
Molecular FormulaC44H40NS2+
Molecular Weight646.95 g/mol
Exact Mass646.26
IUPAC Name2-[3-(3,5-dithiophen-2-ylphenyl)phenyl]-5,6,6-triethyl-5-methylisoquinolino[3,2-a]isoquinolin-7-ium
SMILESCCC1(C)c2ccc(-c3cccc(-c4cc(-c5cccs5)cc(-c5cccs5)c4)c3)cc2-c2cc3ccccc3c[n+]2C1(CC)CC
InChIInChI=1S/C44H40NS2/c1-5-43(4)39-20-19-33(27-38(39)40-28-32-13-8-9-14-34(32)29-45(40)44(43,6-2)7-3)30-15-10-16-31(23-30)35-24-36(41-17-11-21-46-41)26-37(25-35)42-18-12-22-47-42/h8-29H,5-7H2,1-4H3/q+1
InChIKeyJRCNWSIDLGFVIJ-UHFFFAOYSA-N
XLogP12.78
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.95
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-(3,5-dithiophen-2-ylphenyl)phenyl]-5,6,6-triethyl-5-methylisoquinolino[3,2-a]isoquinolin-7-ium with MolForge

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Launch Full Analysis

Related Compounds

2-[3-(3,5-dithiophen-2-ylphenyl)-5-thiophen-2-ylphenyl]thiophene
CID 25194793
11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene
CID 123357911
2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123570013
10-[3-[3-(5-butyl-3-pyridinyl)-5-pyridin-3-ylphenyl]phenyl]-6,7-diethyl-7-methyl-6-propylbenzo[a]quinolizin-5-ium
CID 123667283
6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium
CID 123365931
2-[3-(4-tert-butylphenyl)phenyl]thiophene
CID 174720161
2-(9,9-dipropylfluoren-2-yl)thiophene
CID 129094201
2-(3,4-diphenylphenyl)thiophene
CID 150825396
10-butyl-6,6,7-triethyl-3-fluoro-7-methylbenzo[a]quinolizin-5-ium
CID 123226875
8-naphthalen-1-yl-6-thiophen-2-ylquinoline
CID 68627710
2-(2'-thiophen-2-yl-9,9'-spirobi[fluorene]-2-yl)thiophene
CID 10885315
2-(3,5-dinaphthalen-1-ylphenyl)-7-[7-(3,5-dinaphthalen-1-ylphenyl)-9,9-diethylfluoren-2-yl]-9,9-diethylfluorene
CID 58880878

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dithiophen-2-ylphenyl)phenyl]-5,6,6-triethyl-5-methylisoquinolino[3,2-a]isoquinolin-7-ium?
The IUPAC name of 2-[3-(3,5-dithiophen-2-ylphenyl)phenyl]-5,6,6-triethyl-5-methylisoquinolino[3,2-a]isoquinolin-7-ium (CID 123461105) is 2-[3-(3,5-dithiophen-2-ylphenyl)phenyl]-5,6,6-triethyl-5-methylisoquinolino[3,2-a]isoquinolin-7-ium.
What is the SMILES notation for 2-[3-(3,5-dithiophen-2-ylphenyl)phenyl]-5,6,6-triethyl-5-methylisoquinolino[3,2-a]isoquinolin-7-ium?
The canonical SMILES for 2-[3-(3,5-dithiophen-2-ylphenyl)phenyl]-5,6,6-triethyl-5-methylisoquinolino[3,2-a]isoquinolin-7-ium is CCC1(C)c2ccc(-c3cccc(-c4cc(-c5cccs5)cc(-c5cccs5)c4)c3)cc2-c2cc3ccccc3c[n+]2C1(CC)CC.
What is the InChIKey of 2-[3-(3,5-dithiophen-2-ylphenyl)phenyl]-5,6,6-triethyl-5-methylisoquinolino[3,2-a]isoquinolin-7-ium?
The InChIKey is JRCNWSIDLGFVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40NS2/c1-5-43(4)39-20-19-33(27-38(39)40-28-32-13-8-9-14-34(32)29-45(40)44(43,6-2)7-3)30-15-10-16-31(23-30)35-24-36(41-17-11-21-46-41)26-37(25-35)42-18-12-22-47-42/h8-29H,5-7H2,1-4H3/q+1.
What are the key properties of 2-[3-(3,5-dithiophen-2-ylphenyl)phenyl]-5,6,6-triethyl-5-methylisoquinolino[3,2-a]isoquinolin-7-ium?
2-[3-(3,5-dithiophen-2-ylphenyl)phenyl]-5,6,6-triethyl-5-methylisoquinolino[3,2-a]isoquinolin-7-ium has a molecular weight of 646.95 g/mol, XLogP of 12.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dithiophen-2-ylphenyl)phenyl]-5,6,6-triethyl-5-methylisoquinolino[3,2-a]isoquinolin-7-ium is sourced from PubChem (CID 123461105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).