2-[4-[3,7-dimethyl-2-(3-methyl-8-phenyldibenzothiophen-4-yl)benzimidazol-3-ium-1-yl]phenyl]propan-2-ol

C37H33N2OS+ — CID 167365005

IUPAC2-[4-[3,7-dimethyl-2-(3-methyl-8-phenyldibenzothiophen-4-yl)benzimidazol-3-ium-1-yl]phenyl]propan-2-ol
SMILESCc1ccc2c(sc3ccc(-c4ccccc4)cc32)c1-c1n(-c2ccc(C(C)(C)O)cc2)c2c(C)cccc2[n+]1C
InChIInChI=1S/C37H33N2OS/c1-23-14-20-29-30-22-26(25-11-7-6-8-12-25)15-21-32(30)41-35(29)33(23)36-38(5)31-13-9-10-24(2)34(31)39(36)28-18-16-27(17-19-28)37(3,4)40/h6-22,40H,1-5H3/q+1
InChIKeyODGKSTGNFXSBSI-UHFFFAOYSA-N
MW553.75 g/mol
LogP9.00
Rot. Bonds4

About 2-[4-[3,7-dimethyl-2-(3-methyl-8-phenyldibenzothiophen-4-yl)benzimidazol-3-ium-1-yl]phenyl]propan-2-ol

2-[4-[3,7-dimethyl-2-(3-methyl-8-phenyldibenzothiophen-4-yl)benzimidazol-3-ium-1-yl]phenyl]propan-2-ol (PubChem CID 167365005) has the molecular formula C37H33N2OS+ and a molecular weight of 553.75 g/mol. Its IUPAC name is 2-[4-[3,7-dimethyl-2-(3-methyl-8-phenyldibenzothiophen-4-yl)benzimidazol-3-ium-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[3,7-dimethyl-2-(3-methyl-8-phenyldibenzothiophen-4-yl)benzimidazol-3-ium-1-yl]phenyl]propan-2-ol
PubChem CID167365005
Molecular FormulaC37H33N2OS+
Molecular Weight553.75 g/mol
Exact Mass553.23
IUPAC Name2-[4-[3,7-dimethyl-2-(3-methyl-8-phenyldibenzothiophen-4-yl)benzimidazol-3-ium-1-yl]phenyl]propan-2-ol
SMILESCc1ccc2c(sc3ccc(-c4ccccc4)cc32)c1-c1n(-c2ccc(C(C)(C)O)cc2)c2c(C)cccc2[n+]1C
InChIInChI=1S/C37H33N2OS/c1-23-14-20-29-30-22-26(25-11-7-6-8-12-25)15-21-32(30)41-35(29)33(23)36-38(5)31-13-9-10-24(2)34(31)39(36)28-18-16-27(17-19-28)37(3,4)40/h6-22,40H,1-5H3/q+1
InChIKeyODGKSTGNFXSBSI-UHFFFAOYSA-N
XLogP9.00
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(3-methyldibenzothiophen-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-3-ium
CID 167365274
7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole
CID 161479342
3-dibenzothiophen-2-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-dibenzothiophen-3-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 159995207
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 159577303
9-phenyl-3-[3-(8-phenyldibenzothiophen-4-yl)-5-(4-phenylphenyl)phenyl]carbazole
CID 122492215
3-carbazol-9-yl-9-[8-[3-(4-phenylphenyl)phenyl]dibenzothiophen-4-yl]carbazole
CID 118349988
2-[4-(11-methyl-[1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]thioxanthen-9-one
CID 165377182
3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 118014170
6-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349922
1-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)-9-(4-phenylphenyl)carbazole
CID 139496848
3,6-di(carbazol-9-yl)-9-dibenzothiophen-2-ylcarbazole;3,6-di(carbazol-9-yl)-9-dibenzothiophen-4-ylcarbazole;3,6-di(carbazol-9-yl)-9-(8-phenyldibenzothiophen-2-yl)carbazole
CID 159252126
2-[3-[10-(4-tert-butylphenyl)-9-phenylanthracen-2-yl]phenyl]dibenzothiophene;2-[3-[10-(4-methylphenyl)-9-phenylanthracen-2-yl]phenyl]dibenzothiophene;2-[3-[10-phenyl-9-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 160759480

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,7-dimethyl-2-(3-methyl-8-phenyldibenzothiophen-4-yl)benzimidazol-3-ium-1-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[3,7-dimethyl-2-(3-methyl-8-phenyldibenzothiophen-4-yl)benzimidazol-3-ium-1-yl]phenyl]propan-2-ol (CID 167365005) is 2-[4-[3,7-dimethyl-2-(3-methyl-8-phenyldibenzothiophen-4-yl)benzimidazol-3-ium-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[3,7-dimethyl-2-(3-methyl-8-phenyldibenzothiophen-4-yl)benzimidazol-3-ium-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[3,7-dimethyl-2-(3-methyl-8-phenyldibenzothiophen-4-yl)benzimidazol-3-ium-1-yl]phenyl]propan-2-ol is Cc1ccc2c(sc3ccc(-c4ccccc4)cc32)c1-c1n(-c2ccc(C(C)(C)O)cc2)c2c(C)cccc2[n+]1C.
What is the InChIKey of 2-[4-[3,7-dimethyl-2-(3-methyl-8-phenyldibenzothiophen-4-yl)benzimidazol-3-ium-1-yl]phenyl]propan-2-ol?
The InChIKey is ODGKSTGNFXSBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N2OS/c1-23-14-20-29-30-22-26(25-11-7-6-8-12-25)15-21-32(30)41-35(29)33(23)36-38(5)31-13-9-10-24(2)34(31)39(36)28-18-16-27(17-19-28)37(3,4)40/h6-22,40H,1-5H3/q+1.
What are the key properties of 2-[4-[3,7-dimethyl-2-(3-methyl-8-phenyldibenzothiophen-4-yl)benzimidazol-3-ium-1-yl]phenyl]propan-2-ol?
2-[4-[3,7-dimethyl-2-(3-methyl-8-phenyldibenzothiophen-4-yl)benzimidazol-3-ium-1-yl]phenyl]propan-2-ol has a molecular weight of 553.75 g/mol, XLogP of 9.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,7-dimethyl-2-(3-methyl-8-phenyldibenzothiophen-4-yl)benzimidazol-3-ium-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 167365005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).