2-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzothiazole

C46H26N4S3 — CID 171411417

IUPAC2-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5sc6ccc7nc(-c8cccc9c8sc8ccccc89)sc7c6c5c4)n3)cc2)cc1
InChIInChI=1S/C46H26N4S3/c1-3-10-27(11-4-1)28-18-20-30(21-19-28)44-48-43(29-12-5-2-6-13-29)49-45(50-44)31-22-24-38-35(26-31)40-39(51-38)25-23-36-42(40)53-46(47-36)34-16-9-15-33-32-14-7-8-17-37(32)52-41(33)34/h1-26H
InChIKeyTVJUIKLYHAPJJN-UHFFFAOYSA-N
MW730.94 g/mol
LogP13.55
Rot. Bonds5

About 2-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzothiazole

2-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzothiazole (PubChem CID 171411417) has the molecular formula C46H26N4S3 and a molecular weight of 730.94 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzothiazole.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzothiazole
PubChem CID171411417
Molecular FormulaC46H26N4S3
Molecular Weight730.94 g/mol
Exact Mass730.13
IUPAC Name2-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5sc6ccc7nc(-c8cccc9c8sc8ccccc89)sc7c6c5c4)n3)cc2)cc1
InChIInChI=1S/C46H26N4S3/c1-3-10-27(11-4-1)28-18-20-30(21-19-28)44-48-43(29-12-5-2-6-13-29)49-45(50-44)31-22-24-38-35(26-31)40-39(51-38)25-23-36-42(40)53-46(47-36)34-16-9-15-33-32-14-7-8-17-37(32)52-41(33)34/h1-26H
InChIKeyTVJUIKLYHAPJJN-UHFFFAOYSA-N
XLogP13.55
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.94
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzothiazole with MolForge

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Related Compounds

2-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-f][1,3]benzothiazole
CID 171456543
2-[4-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole
CID 149288675
2-(8-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952729
2-(6-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952783
2-dibenzothiophen-3-yl-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176831433
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-3-yl-4-[4-(8-phenyldibenzothiophen-4-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850235
2-(2-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[8-[2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199444
2-dibenzothiophen-2-yl-4-phenyl-6-[4-[8-(3-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 140946842
2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 122679618
2-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzothiazole;2-[9-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1,3-benzothiazole
CID 161196244
2-[3-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377191

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzothiazole?
The IUPAC name of 2-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzothiazole (CID 171411417) is 2-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzothiazole.
What is the SMILES notation for 2-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzothiazole?
The canonical SMILES for 2-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzothiazole is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5sc6ccc7nc(-c8cccc9c8sc8ccccc89)sc7c6c5c4)n3)cc2)cc1.
What is the InChIKey of 2-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzothiazole?
The InChIKey is TVJUIKLYHAPJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4S3/c1-3-10-27(11-4-1)28-18-20-30(21-19-28)44-48-43(29-12-5-2-6-13-29)49-45(50-44)31-22-24-38-35(26-31)40-39(51-38)25-23-36-42(40)53-46(47-36)34-16-9-15-33-32-14-7-8-17-37(32)52-41(33)34/h1-26H.
What are the key properties of 2-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzothiazole?
2-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzothiazole has a molecular weight of 730.94 g/mol, XLogP of 13.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-g][1,3]benzothiazole is sourced from PubChem (CID 171411417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).