2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1-phenylbenzimidazole

C52H31N5OS — CID 146917038

IUPAC2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1-phenylbenzimidazole
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc(-c3cccc4oc5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5c34)n2)cc1
InChIInChI=1S/C52H31N5OS/c1-3-14-32(15-4-1)49-54-50(34-17-11-16-33(30-34)37-21-12-22-39-38-20-7-10-27-46(38)59-48(37)39)56-51(55-49)40-23-13-26-45-47(40)41-31-35(28-29-44(41)58-45)52-53-42-24-8-9-25-43(42)57(52)36-18-5-2-6-19-36/h1-31H
InChIKeyACKVVZYWSRZXPP-UHFFFAOYSA-N
MW773.92 g/mol
LogP13.81
Rot. Bonds6

About 2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1-phenylbenzimidazole

2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1-phenylbenzimidazole (PubChem CID 146917038) has the molecular formula C52H31N5OS and a molecular weight of 773.92 g/mol. Its IUPAC name is 2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1-phenylbenzimidazole
PubChem CID146917038
Molecular FormulaC52H31N5OS
Molecular Weight773.92 g/mol
Exact Mass773.22
IUPAC Name2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1-phenylbenzimidazole
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc(-c3cccc4oc5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5c34)n2)cc1
InChIInChI=1S/C52H31N5OS/c1-3-14-32(15-4-1)49-54-50(34-17-11-16-33(30-34)37-21-12-22-39-38-20-7-10-27-46(38)59-48(37)39)56-51(55-49)40-23-13-26-45-47(40)41-31-35(28-29-44(41)58-45)52-53-42-24-8-9-25-43(42)57(52)36-18-5-2-6-19-36/h1-31H
InChIKeyACKVVZYWSRZXPP-UHFFFAOYSA-N
XLogP13.81
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.92
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[9-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1-phenylbenzimidazole;2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-1-phenylbenzimidazole;2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-1-phenylbenzimidazole
CID 160957839
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-1-phenylbenzimidazole;2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-1-phenylbenzimidazole;2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-1-phenylbenzimidazole
CID 158170833
2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-1-phenylbenzimidazole
CID 147448263
2-[4-[6-[3-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1-phenylbenzimidazole
CID 155356641
3-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole
CID 166953306
3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-phenyl-6-(1-phenylbenzimidazol-2-yl)carbazole
CID 129292117
2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1-phenylbenzimidazole
CID 147878529
2-[2-(3-dibenzothiophen-4-ylphenyl)-5-phenylphenyl]-4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 139549065
2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1-phenylbenzimidazole
CID 147371155
2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-phenylbenzimidazole
CID 152829273
9-[6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]carbazole
CID 169011089
9-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-3-phenylcarbazole
CID 176725762

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1-phenylbenzimidazole?
The IUPAC name of 2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1-phenylbenzimidazole (CID 146917038) is 2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1-phenylbenzimidazole is c1ccc(-c2nc(-c3cccc(-c4cccc5c4sc4ccccc45)c3)nc(-c3cccc4oc5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5c34)n2)cc1.
What is the InChIKey of 2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1-phenylbenzimidazole?
The InChIKey is ACKVVZYWSRZXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N5OS/c1-3-14-32(15-4-1)49-54-50(34-17-11-16-33(30-34)37-21-12-22-39-38-20-7-10-27-46(38)59-48(37)39)56-51(55-49)40-23-13-26-45-47(40)41-31-35(28-29-44(41)58-45)52-53-42-24-8-9-25-43(42)57(52)36-18-5-2-6-19-36/h1-31H.
What are the key properties of 2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1-phenylbenzimidazole?
2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1-phenylbenzimidazole has a molecular weight of 773.92 g/mol, XLogP of 13.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-1-phenylbenzimidazole is sourced from PubChem (CID 146917038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).