2-dibenzofuran-2-yl-4-[8-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-(5,6-dihydronaphthalen-2-yl)-1,3,5-triazine

C49H31N3O2S — CID 170423903

IUPAC2-dibenzofuran-2-yl-4-[8-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-(5,6-dihydronaphthalen-2-yl)-1,3,5-triazine
SMILESC1=Cc2cc(-c3nc(-c4ccc5oc6ccccc6c5c4)nc(-c4cccc5oc6ccc(-c7cccc8sc9c(c78)CCC=C9)cc6c45)n3)ccc2CC1
InChIInChI=1S/C49H31N3O2S/c1-2-10-29-25-31(20-19-28(29)9-1)47-50-48(32-22-24-40-37(27-32)34-11-3-5-15-39(34)53-40)52-49(51-47)36-14-7-16-42-45(36)38-26-30(21-23-41(38)54-42)33-13-8-18-44-46(33)35-12-4-6-17-43(35)55-44/h2-3,5-8,10-11,13-27H,1,4,9,12H2
InChIKeyPRLKJJMLCMKDAA-UHFFFAOYSA-N
MW725.87 g/mol
LogP13.47
Rot. Bonds4

About 2-dibenzofuran-2-yl-4-[8-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-(5,6-dihydronaphthalen-2-yl)-1,3,5-triazine

2-dibenzofuran-2-yl-4-[8-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-(5,6-dihydronaphthalen-2-yl)-1,3,5-triazine (PubChem CID 170423903) has the molecular formula C49H31N3O2S and a molecular weight of 725.87 g/mol. Its IUPAC name is 2-dibenzofuran-2-yl-4-[8-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-(5,6-dihydronaphthalen-2-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzofuran-2-yl-4-[8-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-(5,6-dihydronaphthalen-2-yl)-1,3,5-triazine
PubChem CID170423903
Molecular FormulaC49H31N3O2S
Molecular Weight725.87 g/mol
Exact Mass725.21
IUPAC Name2-dibenzofuran-2-yl-4-[8-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-(5,6-dihydronaphthalen-2-yl)-1,3,5-triazine
SMILESC1=Cc2cc(-c3nc(-c4ccc5oc6ccccc6c5c4)nc(-c4cccc5oc6ccc(-c7cccc8sc9c(c78)CCC=C9)cc6c45)n3)ccc2CC1
InChIInChI=1S/C49H31N3O2S/c1-2-10-29-25-31(20-19-28(29)9-1)47-50-48(32-22-24-40-37(27-32)34-11-3-5-15-39(34)53-40)52-49(51-47)36-14-7-16-42-45(36)38-26-30(21-23-41(38)54-42)33-13-8-18-44-46(33)35-12-4-6-17-43(35)55-44/h2-3,5-8,10-11,13-27H,1,4,9,12H2
InChIKeyPRLKJJMLCMKDAA-UHFFFAOYSA-N
XLogP13.47
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.87
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-dibenzofuran-2-yl-4-[8-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-(5,6-dihydronaphthalen-2-yl)-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzofuran-1-yl-4-(5,6-dihydronaphthalen-2-yl)-6-[4-(8-naphthalen-1-yldibenzofuran-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 167007600
2-dibenzothiophen-1-yl-4-[4-(5,6-dihydronaphthalen-2-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 170145436
2-dibenzothiophen-1-yl-4-[7-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-naphthalen-2-yl-1,3,5-triazine
CID 170011861
2-dibenzofuran-1-yl-4-[6-(5,6-dihydronaphthalen-2-yl)naphthalen-2-yl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 170129630
2-(8-dibenzofuran-1-yldibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 166742090
2-dibenzothiophen-1-yl-4-phenyl-6-[3-[8-(2-phenylphenyl)dibenzofuran-1-yl]phenyl]-1,3,5-triazine
CID 134198900
2-dibenzofuran-2-yl-4-dibenzothiophen-1-yl-6-[8-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 156734870
2-dibenzofuran-2-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazine
CID 155050287
2-dibenzothiophen-1-yl-4-phenyl-6-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 134198711
2-chloro-4-dibenzofuran-3-yl-6-(5,6-dihydronaphthalen-2-yl)-1,3,5-triazine
CID 142555468
2-dibenzofuran-1-yl-4-(8-dibenzofuran-2-yldibenzofuran-1-yl)-6-triphenylen-1-yl-1,3,5-triazine
CID 168908516
2-dibenzofuran-2-yl-4-(8-phenyldibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 176837471

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-2-yl-4-[8-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-(5,6-dihydronaphthalen-2-yl)-1,3,5-triazine?
The IUPAC name of 2-dibenzofuran-2-yl-4-[8-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-(5,6-dihydronaphthalen-2-yl)-1,3,5-triazine (CID 170423903) is 2-dibenzofuran-2-yl-4-[8-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-(5,6-dihydronaphthalen-2-yl)-1,3,5-triazine.
What is the SMILES notation for 2-dibenzofuran-2-yl-4-[8-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-(5,6-dihydronaphthalen-2-yl)-1,3,5-triazine?
The canonical SMILES for 2-dibenzofuran-2-yl-4-[8-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-(5,6-dihydronaphthalen-2-yl)-1,3,5-triazine is C1=Cc2cc(-c3nc(-c4ccc5oc6ccccc6c5c4)nc(-c4cccc5oc6ccc(-c7cccc8sc9c(c78)CCC=C9)cc6c45)n3)ccc2CC1.
What is the InChIKey of 2-dibenzofuran-2-yl-4-[8-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-(5,6-dihydronaphthalen-2-yl)-1,3,5-triazine?
The InChIKey is PRLKJJMLCMKDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3O2S/c1-2-10-29-25-31(20-19-28(29)9-1)47-50-48(32-22-24-40-37(27-32)34-11-3-5-15-39(34)53-40)52-49(51-47)36-14-7-16-42-45(36)38-26-30(21-23-41(38)54-42)33-13-8-18-44-46(33)35-12-4-6-17-43(35)55-44/h2-3,5-8,10-11,13-27H,1,4,9,12H2.
What are the key properties of 2-dibenzofuran-2-yl-4-[8-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-(5,6-dihydronaphthalen-2-yl)-1,3,5-triazine?
2-dibenzofuran-2-yl-4-[8-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-(5,6-dihydronaphthalen-2-yl)-1,3,5-triazine has a molecular weight of 725.87 g/mol, XLogP of 13.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-2-yl-4-[8-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-(5,6-dihydronaphthalen-2-yl)-1,3,5-triazine is sourced from PubChem (CID 170423903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).