2-[7-(3,5-difluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium

C45H39F2N2S+ — CID 167365284

IUPAC2-[7-(3,5-difluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
SMILESCc1cc2sc3cc(-c4cc(F)cc(F)c4)ccc3c2cc1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C45H39F2N2S/c1-26(2)36-21-32(29-12-8-7-9-13-29)22-37(27(3)4)44(36)49-41-15-11-10-14-40(41)48(6)45(49)38-25-39-35-17-16-30(31-19-33(46)24-34(47)20-31)23-43(35)50-42(39)18-28(38)5/h7-27H,1-6H3/q+1
InChIKeyCLDMOFALZUKFMN-UHFFFAOYSA-N
MW677.88 g/mol
LogP12.66
Rot. Bonds6

About 2-[7-(3,5-difluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium

2-[7-(3,5-difluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium (PubChem CID 167365284) has the molecular formula C45H39F2N2S+ and a molecular weight of 677.88 g/mol. Its IUPAC name is 2-[7-(3,5-difluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium.

Molecular Properties

Compound Name2-[7-(3,5-difluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
PubChem CID167365284
Molecular FormulaC45H39F2N2S+
Molecular Weight677.88 g/mol
Exact Mass677.28
IUPAC Name2-[7-(3,5-difluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
SMILESCc1cc2sc3cc(-c4cc(F)cc(F)c4)ccc3c2cc1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C45H39F2N2S/c1-26(2)36-21-32(29-12-8-7-9-13-29)22-37(27(3)4)44(36)49-41-15-11-10-14-40(41)48(6)45(49)38-25-39-35-17-16-30(31-19-33(46)24-34(47)20-31)23-43(35)50-42(39)18-28(38)5/h7-27H,1-6H3/q+1
InChIKeyCLDMOFALZUKFMN-UHFFFAOYSA-N
XLogP12.66
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.88
LogP ≤ 512.66
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
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-[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-[4,6-Bis(8-fluorodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276732
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-Fluorodibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 121276740
3-[9-[4-(6-Fluorodibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 121276757

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,5-difluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium?
The IUPAC name of 2-[7-(3,5-difluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium (CID 167365284) is 2-[7-(3,5-difluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium.
What is the SMILES notation for 2-[7-(3,5-difluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium?
The canonical SMILES for 2-[7-(3,5-difluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium is Cc1cc2sc3cc(-c4cc(F)cc(F)c4)ccc3c2cc1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 2-[7-(3,5-difluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium?
The InChIKey is CLDMOFALZUKFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39F2N2S/c1-26(2)36-21-32(29-12-8-7-9-13-29)22-37(27(3)4)44(36)49-41-15-11-10-14-40(41)48(6)45(49)38-25-39-35-17-16-30(31-19-33(46)24-34(47)20-31)23-43(35)50-42(39)18-28(38)5/h7-27H,1-6H3/q+1.
What are the key properties of 2-[7-(3,5-difluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium?
2-[7-(3,5-difluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium has a molecular weight of 677.88 g/mol, XLogP of 12.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,5-difluorophenyl)-3-methyldibenzothiophen-2-yl]-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium is sourced from PubChem (CID 167365284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).