2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-2-yl)-6-phenyl-1,2-dihydro-1,3,5-triazin-1-ium

C45H28N3S3+ — CID 160779303

IUPAC2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-2-yl)-6-phenyl-1,2-dihydro-1,3,5-triazin-1-ium
SMILESc1ccc(C2=NC(c3ccc4sc5cccc(-c6cccc7c6sc6ccccc67)c5c4c3)=NC(c3cccc4sc5ccccc5c34)[NH2+]2)cc1
InChIInChI=1S/C45H27N3S3/c1-2-11-26(12-3-1)43-46-44(48-45(47-43)33-18-10-22-39-41(33)32-14-5-7-20-36(32)49-39)27-23-24-37-34(25-27)40-29(15-9-21-38(40)50-37)31-17-8-16-30-28-13-4-6-19-35(28)51-42(30)31/h1-25,45H,(H,46,47,48)/p+1
InChIKeySAJBRNITQCMJKT-UHFFFAOYSA-O
MW706.94 g/mol
LogP11.93
Rot. Bonds4

About 2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-2-yl)-6-phenyl-1,2-dihydro-1,3,5-triazin-1-ium

2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-2-yl)-6-phenyl-1,2-dihydro-1,3,5-triazin-1-ium (PubChem CID 160779303) has the molecular formula C45H28N3S3+ and a molecular weight of 706.94 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-2-yl)-6-phenyl-1,2-dihydro-1,3,5-triazin-1-ium.

Molecular Properties

Compound Name2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-2-yl)-6-phenyl-1,2-dihydro-1,3,5-triazin-1-ium
PubChem CID160779303
Molecular FormulaC45H28N3S3+
Molecular Weight706.94 g/mol
Exact Mass706.14
IUPAC Name2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-2-yl)-6-phenyl-1,2-dihydro-1,3,5-triazin-1-ium
SMILESc1ccc(C2=NC(c3ccc4sc5cccc(-c6cccc7c6sc6ccccc67)c5c4c3)=NC(c3cccc4sc5ccccc5c34)[NH2+]2)cc1
InChIInChI=1S/C45H27N3S3/c1-2-11-26(12-3-1)43-46-44(48-45(47-43)33-18-10-22-39-41(33)32-14-5-7-20-36(32)49-39)27-23-24-37-34(25-27)40-29(15-9-21-38(40)50-37)31-17-8-16-30-28-13-4-6-19-35(28)51-42(30)31/h1-25,45H,(H,46,47,48)/p+1
InChIKeySAJBRNITQCMJKT-UHFFFAOYSA-O
XLogP11.93
TPSA41.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.94
LogP ≤ 511.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-2-yl)-6-phenyl-1,2-dihydro-1,3,5-triazin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[8-dibenzothiophen-1-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene;4-[8-dibenzothiophen-4-yl-10-(4-phenylphenyl)anthracen-1-yl]dibenzothiophene
CID 157269152
6-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-2-[6-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophen-1-yl]dibenzothiophene
CID 153066120
4,6-diphenyl-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-yl-1,2-dihydro-1,3,5-triazin-1-ium
CID 163609888
2-(6-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952783
2-(2-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[8-[2-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199444
2-(9-dibenzothiophen-4-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953027
2-(8-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952729
2-dibenzothiophen-4-yl-4-(3-dibenzothiophen-1-ylphenyl)-6-(4-dibenzothiophen-1-ylphenyl)-1,3,5-triazine
CID 139304158
2-dibenzothiophen-1-yl-4-[8-[8-[8-[4-(8-fluoranthen-3-yldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]fluoranthen-3-yl]dibenzothiophen-1-yl]-6-phenyl-1,3,5-triazine
CID 155471037
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
2-[6,8-di(dibenzothiophen-4-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazine
CID 142342927
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

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-2-yl)-6-phenyl-1,2-dihydro-1,3,5-triazin-1-ium?
The IUPAC name of 2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-2-yl)-6-phenyl-1,2-dihydro-1,3,5-triazin-1-ium (CID 160779303) is 2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-2-yl)-6-phenyl-1,2-dihydro-1,3,5-triazin-1-ium.
What is the SMILES notation for 2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-2-yl)-6-phenyl-1,2-dihydro-1,3,5-triazin-1-ium?
The canonical SMILES for 2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-2-yl)-6-phenyl-1,2-dihydro-1,3,5-triazin-1-ium is c1ccc(C2=NC(c3ccc4sc5cccc(-c6cccc7c6sc6ccccc67)c5c4c3)=NC(c3cccc4sc5ccccc5c34)[NH2+]2)cc1.
What is the InChIKey of 2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-2-yl)-6-phenyl-1,2-dihydro-1,3,5-triazin-1-ium?
The InChIKey is SAJBRNITQCMJKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H27N3S3/c1-2-11-26(12-3-1)43-46-44(48-45(47-43)33-18-10-22-39-41(33)32-14-5-7-20-36(32)49-39)27-23-24-37-34(25-27)40-29(15-9-21-38(40)50-37)31-17-8-16-30-28-13-4-6-19-35(28)51-42(30)31/h1-25,45H,(H,46,47,48)/p+1.
What are the key properties of 2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-2-yl)-6-phenyl-1,2-dihydro-1,3,5-triazin-1-ium?
2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-2-yl)-6-phenyl-1,2-dihydro-1,3,5-triazin-1-ium has a molecular weight of 706.94 g/mol, XLogP of 11.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-2-yl)-6-phenyl-1,2-dihydro-1,3,5-triazin-1-ium is sourced from PubChem (CID 160779303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).