9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole

C46H26N4O2S — CID 171411327

IUPAC9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5sc6ccc7nc(-c8ccccc8)oc7c6c5c4)cc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C46H26N4O2S/c1-3-10-28(11-4-1)43-48-44(50-45(49-43)33-15-9-17-37-40(33)32-14-7-8-16-36(32)51-37)29-20-18-27(19-21-29)31-22-24-38-34(26-31)41-39(53-38)25-23-35-42(41)52-46(47-35)30-12-5-2-6-13-30/h1-26H
InChIKeyRUPRMAUPVCIDLR-UHFFFAOYSA-N
MW698.81 g/mol
LogP12.62
Rot. Bonds5

About 9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole

9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole (PubChem CID 171411327) has the molecular formula C46H26N4O2S and a molecular weight of 698.81 g/mol. Its IUPAC name is 9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole.

Molecular Properties

Compound Name9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole
PubChem CID171411327
Molecular FormulaC46H26N4O2S
Molecular Weight698.81 g/mol
Exact Mass698.18
IUPAC Name9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5sc6ccc7nc(-c8ccccc8)oc7c6c5c4)cc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1
InChIInChI=1S/C46H26N4O2S/c1-3-10-28(11-4-1)43-48-44(50-45(49-43)33-15-9-17-37-40(33)32-14-7-8-16-36(32)51-37)29-20-18-27(19-21-29)31-22-24-38-34(26-31)41-39(53-38)25-23-35-42(41)52-46(47-35)30-12-5-2-6-13-30/h1-26H
InChIKeyRUPRMAUPVCIDLR-UHFFFAOYSA-N
XLogP12.62
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.81
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole
CID 147713539
2-dibenzofuran-1-yl-4-phenyl-6-[5-(8-phenyldibenzothiophen-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 168731840
2-(2-dibenzofuran-1-ylphenyl)-4-phenyl-6-[8-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199430
2-dibenzofuran-1-yl-4-phenyl-6-[8-[2-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946542
2-dibenzofuran-1-yl-4-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 155328643
2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 148923539
2-(8-dibenzofuran-3-yldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 169059388
2-[3-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 153029194
2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 147143568
2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole
CID 147919210
2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole
CID 153069883
2-dibenzofuran-4-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050381

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole?
The IUPAC name of 9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole (CID 171411327) is 9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole.
What is the SMILES notation for 9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole?
The canonical SMILES for 9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole is c1ccc(-c2nc(-c3ccc(-c4ccc5sc6ccc7nc(-c8ccccc8)oc7c6c5c4)cc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.
What is the InChIKey of 9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole?
The InChIKey is RUPRMAUPVCIDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O2S/c1-3-10-28(11-4-1)43-48-44(50-45(49-43)33-15-9-17-37-40(33)32-14-7-8-16-36(32)51-37)29-20-18-27(19-21-29)31-22-24-38-34(26-31)41-39(53-38)25-23-35-42(41)52-46(47-35)30-12-5-2-6-13-30/h1-26H.
What are the key properties of 9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole?
9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole has a molecular weight of 698.81 g/mol, XLogP of 12.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole is sourced from PubChem (CID 171411327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).