2-[7-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium

C51H36FN2S+ — CID 167365247

IUPAC2-[7-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium
SMILESCc1cc2sc3cc(-c4ccc(F)cc4)ccc3c2cc1-c1n(-c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C51H36FN2S/c1-33-28-48-45(41-27-24-38(31-49(41)55-48)35-22-25-40(52)26-23-35)32-42(33)51-53(2)46-20-12-13-21-47(46)54(51)50-43(36-16-8-4-9-17-36)29-39(34-14-6-3-7-15-34)30-44(50)37-18-10-5-11-19-37/h3-32H,1-2H3/q+1
InChIKeyOAGKSCKCUAVZDS-UHFFFAOYSA-N
MW727.93 g/mol
LogP13.61
Rot. Bonds6

About 2-[7-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium

2-[7-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium (PubChem CID 167365247) has the molecular formula C51H36FN2S+ and a molecular weight of 727.93 g/mol. Its IUPAC name is 2-[7-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium.

Molecular Properties

Compound Name2-[7-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium
PubChem CID167365247
Molecular FormulaC51H36FN2S+
Molecular Weight727.93 g/mol
Exact Mass727.26
IUPAC Name2-[7-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium
SMILESCc1cc2sc3cc(-c4ccc(F)cc4)ccc3c2cc1-c1n(-c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C51H36FN2S/c1-33-28-48-45(41-27-24-38(31-49(41)55-48)35-22-25-40(52)26-23-35)32-42(33)51-53(2)46-20-12-13-21-47(46)54(51)50-43(36-16-8-4-9-17-36)29-39(34-14-6-3-7-15-34)30-44(50)37-18-10-5-11-19-37/h3-32H,1-2H3/q+1
InChIKeyOAGKSCKCUAVZDS-UHFFFAOYSA-N
XLogP13.61
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.93
LogP ≤ 513.61
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

1-(2,5-dimethylbenzyl)-2-(thiophen-2-yl)-1H-benzimidazole
CID 7728393
2-(2-Thienyl)-1-methylphenanthro[9,10-d]imidazole
CID 879984
2-(1-Benzothiophen-2-yl)-1-(2-fluoroethyl)benzimidazole
CID 46931681
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
23-[4-(4-Fluorophenyl)quinazolin-2-yl]-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545707
3-[9-[6-(8-Fluorodibenzothiophen-2-yl)-2-pyridinyl]carbazol-2-yl]-9-phenylcarbazole
CID 121276719
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-(8-Fluorodibenzothiophen-2-yl)-6-phenylpyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276730

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium?
The IUPAC name of 2-[7-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium (CID 167365247) is 2-[7-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium.
What is the SMILES notation for 2-[7-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium?
The canonical SMILES for 2-[7-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium is Cc1cc2sc3cc(-c4ccc(F)cc4)ccc3c2cc1-c1n(-c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c2ccccc2[n+]1C.
What is the InChIKey of 2-[7-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium?
The InChIKey is OAGKSCKCUAVZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36FN2S/c1-33-28-48-45(41-27-24-38(31-49(41)55-48)35-22-25-40(52)26-23-35)32-42(33)51-53(2)46-20-12-13-21-47(46)54(51)50-43(36-16-8-4-9-17-36)29-39(34-14-6-3-7-15-34)30-44(50)37-18-10-5-11-19-37/h3-32H,1-2H3/q+1.
What are the key properties of 2-[7-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium?
2-[7-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium has a molecular weight of 727.93 g/mol, XLogP of 13.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-fluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium is sourced from PubChem (CID 167365247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).