1-(2,4-dimethyldibenzothiophen-3-yl)-2-(7-fluoro-2-methyldibenzothiophen-1-yl)-3-methylbenzimidazol-3-ium

C35H26FN2S2+ — CID 165161704

IUPAC1-(2,4-dimethyldibenzothiophen-3-yl)-2-(7-fluoro-2-methyldibenzothiophen-1-yl)-3-methylbenzimidazol-3-ium
SMILESCc1cc2c(sc3ccccc32)c(C)c1-n1c(-c2c(C)ccc3sc4cc(F)ccc4c23)[n+](C)c2ccccc21
InChIInChI=1S/C35H26FN2S2/c1-19-13-16-29-32(24-15-14-22(36)18-30(24)39-29)31(19)35-37(4)26-10-6-7-11-27(26)38(35)33-20(2)17-25-23-9-5-8-12-28(23)40-34(25)21(33)3/h5-18H,1-4H3/q+1
InChIKeyMILDTZFLLBCGCL-UHFFFAOYSA-N
MW557.74 g/mol
LogP9.92
Rot. Bonds2

About 1-(2,4-dimethyldibenzothiophen-3-yl)-2-(7-fluoro-2-methyldibenzothiophen-1-yl)-3-methylbenzimidazol-3-ium

1-(2,4-dimethyldibenzothiophen-3-yl)-2-(7-fluoro-2-methyldibenzothiophen-1-yl)-3-methylbenzimidazol-3-ium (PubChem CID 165161704) has the molecular formula C35H26FN2S2+ and a molecular weight of 557.74 g/mol. Its IUPAC name is 1-(2,4-dimethyldibenzothiophen-3-yl)-2-(7-fluoro-2-methyldibenzothiophen-1-yl)-3-methylbenzimidazol-3-ium.

Molecular Properties

Compound Name1-(2,4-dimethyldibenzothiophen-3-yl)-2-(7-fluoro-2-methyldibenzothiophen-1-yl)-3-methylbenzimidazol-3-ium
PubChem CID165161704
Molecular FormulaC35H26FN2S2+
Molecular Weight557.74 g/mol
Exact Mass557.15
IUPAC Name1-(2,4-dimethyldibenzothiophen-3-yl)-2-(7-fluoro-2-methyldibenzothiophen-1-yl)-3-methylbenzimidazol-3-ium
SMILESCc1cc2c(sc3ccccc32)c(C)c1-n1c(-c2c(C)ccc3sc4cc(F)ccc4c23)[n+](C)c2ccccc21
InChIInChI=1S/C35H26FN2S2/c1-19-13-16-29-32(24-15-14-22(36)18-30(24)39-29)31(19)35-37(4)26-10-6-7-11-27(26)38(35)33-20(2)17-25-23-9-5-8-12-28(23)40-34(25)21(33)3/h5-18H,1-4H3/q+1
InChIKeyMILDTZFLLBCGCL-UHFFFAOYSA-N
XLogP9.92
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 59.92
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

20-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-16-fluoro-9-thia-15,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 89862285
N-[4-[9-(6-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 90195054
N-(4-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine
CID 90224307
9-[4-[6-[4-(7-Fluorodibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 117659745
3-[9-[4-(8-Fluorodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276722
3-[9-[6-(8-Fluorodibenzothiophen-2-yl)-2-pyridinyl]carbazol-3-yl]-9-phenylcarbazole
CID 121276725
3-[9-[4,6-Bis(8-fluorodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 121276727
3-[9-[4-(8-Fluorodibenzothiophen-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 121276729
3-[9-[4,6-Bis(8-fluorodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276732
3-[9-[4,6-Bis(8-fluorodibenzothiophen-2-yl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 121276737
3-[9-[4-(8-Fluorodibenzothiophen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 121276739
3-[9-[4,6-Bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 121276755

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyldibenzothiophen-3-yl)-2-(7-fluoro-2-methyldibenzothiophen-1-yl)-3-methylbenzimidazol-3-ium?
The IUPAC name of 1-(2,4-dimethyldibenzothiophen-3-yl)-2-(7-fluoro-2-methyldibenzothiophen-1-yl)-3-methylbenzimidazol-3-ium (CID 165161704) is 1-(2,4-dimethyldibenzothiophen-3-yl)-2-(7-fluoro-2-methyldibenzothiophen-1-yl)-3-methylbenzimidazol-3-ium.
What is the SMILES notation for 1-(2,4-dimethyldibenzothiophen-3-yl)-2-(7-fluoro-2-methyldibenzothiophen-1-yl)-3-methylbenzimidazol-3-ium?
The canonical SMILES for 1-(2,4-dimethyldibenzothiophen-3-yl)-2-(7-fluoro-2-methyldibenzothiophen-1-yl)-3-methylbenzimidazol-3-ium is Cc1cc2c(sc3ccccc32)c(C)c1-n1c(-c2c(C)ccc3sc4cc(F)ccc4c23)[n+](C)c2ccccc21.
What is the InChIKey of 1-(2,4-dimethyldibenzothiophen-3-yl)-2-(7-fluoro-2-methyldibenzothiophen-1-yl)-3-methylbenzimidazol-3-ium?
The InChIKey is MILDTZFLLBCGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26FN2S2/c1-19-13-16-29-32(24-15-14-22(36)18-30(24)39-29)31(19)35-37(4)26-10-6-7-11-27(26)38(35)33-20(2)17-25-23-9-5-8-12-28(23)40-34(25)21(33)3/h5-18H,1-4H3/q+1.
What are the key properties of 1-(2,4-dimethyldibenzothiophen-3-yl)-2-(7-fluoro-2-methyldibenzothiophen-1-yl)-3-methylbenzimidazol-3-ium?
1-(2,4-dimethyldibenzothiophen-3-yl)-2-(7-fluoro-2-methyldibenzothiophen-1-yl)-3-methylbenzimidazol-3-ium has a molecular weight of 557.74 g/mol, XLogP of 9.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyldibenzothiophen-3-yl)-2-(7-fluoro-2-methyldibenzothiophen-1-yl)-3-methylbenzimidazol-3-ium is sourced from PubChem (CID 165161704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).