2-dibenzothiophen-1-yl-4-[8-(8,10-dihydropyren-4-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine

C49H29N3OS — CID 166007762

IUPAC2-dibenzothiophen-1-yl-4-[8-(8,10-dihydropyren-4-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
SMILESC1=Cc2cc(-c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7cccc8sc9ccccc9c78)n6)c5c4c3)c3cccc4c3c2C(=CC4)C1
InChIInChI=1S/C49H29N3OS/c1-2-10-30(11-3-1)47-50-48(52-49(51-47)36-18-9-21-42-46(36)34-15-4-5-20-41(34)54-42)35-17-8-19-40-45(35)38-26-31(24-25-39(38)53-40)37-27-32-14-6-12-28-22-23-29-13-7-16-33(37)44(29)43(28)32/h1-11,13-22,24-27H,12,23H2
InChIKeyLTOKTZBFWZCMIG-UHFFFAOYSA-N
MW707.86 g/mol
LogP13.32
Rot. Bonds4

About 2-dibenzothiophen-1-yl-4-[8-(8,10-dihydropyren-4-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine

2-dibenzothiophen-1-yl-4-[8-(8,10-dihydropyren-4-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine (PubChem CID 166007762) has the molecular formula C49H29N3OS and a molecular weight of 707.86 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-4-[8-(8,10-dihydropyren-4-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-1-yl-4-[8-(8,10-dihydropyren-4-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
PubChem CID166007762
Molecular FormulaC49H29N3OS
Molecular Weight707.86 g/mol
Exact Mass707.20
IUPAC Name2-dibenzothiophen-1-yl-4-[8-(8,10-dihydropyren-4-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
SMILESC1=Cc2cc(-c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7cccc8sc9ccccc9c78)n6)c5c4c3)c3cccc4c3c2C(=CC4)C1
InChIInChI=1S/C49H29N3OS/c1-2-10-30(11-3-1)47-50-48(52-49(51-47)36-18-9-21-42-46(36)34-15-4-5-20-41(34)54-42)35-17-8-19-40-45(35)38-26-31(24-25-39(38)53-40)37-27-32-14-6-12-28-22-23-29-13-7-16-33(37)44(29)43(28)32/h1-11,13-22,24-27H,12,23H2
InChIKeyLTOKTZBFWZCMIG-UHFFFAOYSA-N
XLogP13.32
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.86
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-dibenzothiophen-3-yl-4-[8-(4,6-dihydropyren-1-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 134198685
2-(8-dibenzofuran-1-yldibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 166742090
2-[8-(3,3a,4,6-tetrahydropyren-1-yl)dibenzofuran-1-yl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 140946708
2-(8-chrysen-6-yldibenzothiophen-1-yl)-4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazine;2-(8-chrysen-6-yldibenzothiophen-1-yl)-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine;2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine;2-dibenzofuran-4-yl-4-(8-fluoranthen-3-yldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-1-yl-4-[8-(4,6-dihydropyren-1-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine;2-phenyl-4-(2-phenylphenyl)-6-(8-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
CID 157280281
2-dibenzothiophen-1-yl-4-[4-[8-(8,10-dihydropyren-1-yl)dibenzofuran-1-yl]phenyl]-6-phenyl-1,3,5-triazine;2-dibenzothiophen-2-yl-4-phenyl-6-[4-[8-(10-phenylphenanthren-9-yl)dibenzofuran-1-yl]phenyl]-1,3,5-triazine;2-dibenzothiophen-3-yl-4-phenyl-6-[4-[8-(8-phenylphenanthren-1-yl)dibenzofuran-1-yl]phenyl]-1,3,5-triazine
CID 159241289
2-dibenzothiophen-1-yl-4-phenyl-6-[3-[8-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]-1,3,5-triazine
CID 134198900
2-dibenzothiophen-1-yl-4-[4-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134198930
2-dibenzothiophen-1-yl-4-phenyl-6-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 134198711
2-dibenzothiophen-1-yl-4-(8-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166742649
2-(9-dibenzothiophen-2-yldibenzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952247
2-dibenzothiophen-1-yl-4-phenyl-6-[8-(9,9'-spirobi[fluorene]-1'-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 156734731
2-dibenzofuran-1-yl-4-phenyl-6-[8-[2-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946542

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-1-yl-4-[8-(8,10-dihydropyren-4-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-1-yl-4-[8-(8,10-dihydropyren-4-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine (CID 166007762) is 2-dibenzothiophen-1-yl-4-[8-(8,10-dihydropyren-4-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-1-yl-4-[8-(8,10-dihydropyren-4-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-1-yl-4-[8-(8,10-dihydropyren-4-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine is C1=Cc2cc(-c3ccc4oc5cccc(-c6nc(-c7ccccc7)nc(-c7cccc8sc9ccccc9c78)n6)c5c4c3)c3cccc4c3c2C(=CC4)C1.
What is the InChIKey of 2-dibenzothiophen-1-yl-4-[8-(8,10-dihydropyren-4-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is LTOKTZBFWZCMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3OS/c1-2-10-30(11-3-1)47-50-48(52-49(51-47)36-18-9-21-42-46(36)34-15-4-5-20-41(34)54-42)35-17-8-19-40-45(35)38-26-31(24-25-39(38)53-40)37-27-32-14-6-12-28-22-23-29-13-7-16-33(37)44(29)43(28)32/h1-11,13-22,24-27H,12,23H2.
What are the key properties of 2-dibenzothiophen-1-yl-4-[8-(8,10-dihydropyren-4-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?
2-dibenzothiophen-1-yl-4-[8-(8,10-dihydropyren-4-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 707.86 g/mol, XLogP of 13.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-1-yl-4-[8-(8,10-dihydropyren-4-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 166007762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).