1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium

C34H36N3S+ — CID 140847284

IUPAC1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium
SMILESCc1cc2c(cc1C)[n+](C)c(-c1cnccc1C)n2-c1c(C(C)C)cc2c(sc3ccccc32)c1C(C)C
InChIInChI=1S/C34H36N3S/c1-19(2)25-17-26-24-11-9-10-12-30(24)38-33(26)31(20(3)4)32(25)37-29-16-23(7)22(6)15-28(29)36(8)34(37)27-18-35-14-13-21(27)5/h9-20H,1-8H3/q+1
InChIKeyDFCLLGDIYBGALU-UHFFFAOYSA-N
MW518.75 g/mol
LogP9.06
Rot. Bonds4

About 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium

1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium (PubChem CID 140847284) has the molecular formula C34H36N3S+ and a molecular weight of 518.75 g/mol. Its IUPAC name is 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium.

Molecular Properties

Compound Name1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium
PubChem CID140847284
Molecular FormulaC34H36N3S+
Molecular Weight518.75 g/mol
Exact Mass518.26
IUPAC Name1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium
SMILESCc1cc2c(cc1C)[n+](C)c(-c1cnccc1C)n2-c1c(C(C)C)cc2c(sc3ccccc32)c1C(C)C
InChIInChI=1S/C34H36N3S/c1-19(2)25-17-26-24-11-9-10-12-30(24)38-33(26)31(20(3)4)32(25)37-29-16-23(7)22(6)15-28(29)36(8)34(37)27-18-35-14-13-21(27)5/h9-20H,1-8H3/q+1
InChIKeyDFCLLGDIYBGALU-UHFFFAOYSA-N
XLogP9.06
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium
CID 140847321
7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 158080256
7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 158080257
1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenyl-4,5-dihydroimidazole
CID 58400849
1-[1,3-di(propan-2-yl)naphthalen-2-yl]-3-methyl-2-(3-methyl-7-phenyldibenzothiophen-2-yl)benzimidazol-3-ium
CID 167365117
8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine
CID 123143746
3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium
CID 167365274
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole
CID 160660789
1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium
CID 140847194
1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 169322423
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

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium?
The IUPAC name of 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium (CID 140847284) is 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium.
What is the SMILES notation for 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium?
The canonical SMILES for 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium is Cc1cc2c(cc1C)[n+](C)c(-c1cnccc1C)n2-c1c(C(C)C)cc2c(sc3ccccc32)c1C(C)C.
What is the InChIKey of 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium?
The InChIKey is DFCLLGDIYBGALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N3S/c1-19(2)25-17-26-24-11-9-10-12-30(24)38-33(26)31(20(3)4)32(25)37-29-16-23(7)22(6)15-28(29)36(8)34(37)27-18-35-14-13-21(27)5/h9-20H,1-8H3/q+1.
What are the key properties of 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium?
1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium has a molecular weight of 518.75 g/mol, XLogP of 9.06, 4 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]-3,5,6-trimethyl-2-(4-methyl-3-pyridinyl)benzimidazol-3-ium is sourced from PubChem (CID 140847284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).