5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium

C38H37N2S+ — CID 58400932

IUPAC5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium
SMILESc1ccc2c(c1)C[n+]1c-2n(-c2c(C3CCCCC3)cc(C3CCCCC3)c3c2sc2ccccc23)c2ccccc21
InChIInChI=1S/C38H37N2S/c1-3-13-25(14-4-1)30-23-31(26-15-5-2-6-16-26)36(37-35(30)29-19-9-12-22-34(29)41-37)40-33-21-11-10-20-32(33)39-24-27-17-7-8-18-28(27)38(39)40/h7-12,17-23,25-26H,1-6,13-16,24H2/q+1
InChIKeyZIIOFTJPBVNGEA-UHFFFAOYSA-N
MW553.80 g/mol
LogP10.41
Rot. Bonds3

About 5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium

5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium (PubChem CID 58400932) has the molecular formula C38H37N2S+ and a molecular weight of 553.80 g/mol. Its IUPAC name is 5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium.

Molecular Properties

Compound Name5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium
PubChem CID58400932
Molecular FormulaC38H37N2S+
Molecular Weight553.80 g/mol
Exact Mass553.27
IUPAC Name5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium
SMILESc1ccc2c(c1)C[n+]1c-2n(-c2c(C3CCCCC3)cc(C3CCCCC3)c3c2sc2ccccc23)c2ccccc21
InChIInChI=1S/C38H37N2S/c1-3-13-25(14-4-1)30-23-31(26-15-5-2-6-16-26)36(37-35(30)29-19-9-12-22-34(29)41-37)40-33-21-11-10-20-32(33)39-24-27-17-7-8-18-28(27)38(39)40/h7-12,17-23,25-26H,1-6,13-16,24H2/q+1
InChIKeyZIIOFTJPBVNGEA-UHFFFAOYSA-N
XLogP10.41
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.80
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-1-phenyl-3-(2-phenylethyl)benzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline iodide
CID 51350100
N-(4-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine
CID 90224307
3-[9-[4-(8-Fluorodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276722
2-[8-(4-Fluorocarbazol-9-yl)dibenzothiophen-2-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole
CID 121419643
7-[8-(4-Fluorocarbazol-9-yl)dibenzothiophen-4-yl]-10-phenylindolo[1,2-a]benzimidazole
CID 121419645
5-[8-(4-Fluorocarbazol-9-yl)dibenzothiophen-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 121419654
5-[8-(4-Fluorocarbazol-9-yl)dibenzothiophen-4-yl]benzimidazolo[1,2-a]benzimidazole
CID 121419655
13-Dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene
CID 134410556
2,7-Bis[2,4-bis(trifluoromethyl)phenyl]-9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 138599690
13-Dibenzothiophen-4-yl-3-(8-fluoro-3-phenylbenzo[h]quinoxalin-2-yl)-5,6,7,8-tetramethyl-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11(16),12,14,18(27),19,21,23,25-tridecaene
CID 145390832
9-[3-Carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-fluorodibenzothiophen-4-yl]carbazole
CID 153300052
9-[3-Carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-fluorodibenzothiophen-4-yl]carbazole
CID 153300063

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium?
The IUPAC name of 5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium (CID 58400932) is 5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium.
What is the SMILES notation for 5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium?
The canonical SMILES for 5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium is c1ccc2c(c1)C[n+]1c-2n(-c2c(C3CCCCC3)cc(C3CCCCC3)c3c2sc2ccccc23)c2ccccc21.
What is the InChIKey of 5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium?
The InChIKey is ZIIOFTJPBVNGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N2S/c1-3-13-25(14-4-1)30-23-31(26-15-5-2-6-16-26)36(37-35(30)29-19-9-12-22-34(29)41-37)40-33-21-11-10-20-32(33)39-24-27-17-7-8-18-28(27)38(39)40/h7-12,17-23,25-26H,1-6,13-16,24H2/q+1.
What are the key properties of 5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium?
5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium has a molecular weight of 553.80 g/mol, XLogP of 10.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium is sourced from PubChem (CID 58400932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).