2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1H-benzimidazole

C40H23N5S2 — CID 148507759

IUPAC2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1H-benzimidazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3cccc4sc5cccc(-c6nc7ccccc7[nH]6)c5c34)n2)cc1
InChIInChI=1S/C40H23N5S2/c1-2-10-23(11-3-1)37-43-38(24-20-21-26-25-12-4-7-17-31(25)46-34(26)22-24)45-40(44-37)28-14-9-19-33-36(28)35-27(13-8-18-32(35)47-33)39-41-29-15-5-6-16-30(29)42-39/h1-22H,(H,41,42)
InChIKeyMLXFFJRBAVRYLK-UHFFFAOYSA-N
MW637.79 g/mol
LogP11.15
Rot. Bonds4

About 2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1H-benzimidazole

2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1H-benzimidazole (PubChem CID 148507759) has the molecular formula C40H23N5S2 and a molecular weight of 637.79 g/mol. Its IUPAC name is 2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1H-benzimidazole
PubChem CID148507759
Molecular FormulaC40H23N5S2
Molecular Weight637.79 g/mol
Exact Mass637.14
IUPAC Name2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1H-benzimidazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3cccc4sc5cccc(-c6nc7ccccc7[nH]6)c5c34)n2)cc1
InChIInChI=1S/C40H23N5S2/c1-2-10-23(11-3-1)37-43-38(24-20-21-26-25-12-4-7-17-31(25)46-34(26)22-24)45-40(44-37)28-14-9-19-33-36(28)35-27(13-8-18-32(35)47-33)39-41-29-15-5-6-16-30(29)42-39/h1-22H,(H,41,42)
InChIKeyMLXFFJRBAVRYLK-UHFFFAOYSA-N
XLogP11.15
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 511.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-diphenyl-6-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 155050162
2-[9-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170193405
2-dibenzothiophen-2-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050063
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007
2-dibenzothiophen-1-yl-4-dibenzothiophen-3-yl-6-[2-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139305041
6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 166009881
2-[7-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170192093
2-(3-dibenzothiophen-3-ylphenyl)-4-phenyl-6-[8-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199446
2-(9-dibenzothiophen-1-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155377527
2,4-diphenyl-6-(7-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
CID 166952302
2-(2-dibenzothiophen-3-ylphenyl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146251324
2-(3-dibenzothiophen-1-yl-2-dibenzothiophen-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402475

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1H-benzimidazole?
The IUPAC name of 2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1H-benzimidazole (CID 148507759) is 2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1H-benzimidazole is c1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3cccc4sc5cccc(-c6nc7ccccc7[nH]6)c5c34)n2)cc1.
What is the InChIKey of 2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1H-benzimidazole?
The InChIKey is MLXFFJRBAVRYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N5S2/c1-2-10-23(11-3-1)37-43-38(24-20-21-26-25-12-4-7-17-31(25)46-34(26)22-24)45-40(44-37)28-14-9-19-33-36(28)35-27(13-8-18-32(35)47-33)39-41-29-15-5-6-16-30(29)42-39/h1-22H,(H,41,42).
What are the key properties of 2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1H-benzimidazole?
2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1H-benzimidazole has a molecular weight of 637.79 g/mol, XLogP of 11.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1H-benzimidazole is sourced from PubChem (CID 148507759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).