2-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(7-methyl-3,4,6,7-tetrahydrodibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine

C52H35N3OS2 — CID 170145492

IUPAC2-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(7-methyl-3,4,6,7-tetrahydrodibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESCC1C=Cc2c(sc3c2C(c2nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc5oc6cccc(-c7cccc8sc9ccccc9c78)c6c45)n2)=CCC3)C1
InChIInChI=1S/C52H35N3OS2/c1-30-23-28-37-45(29-30)58-44-22-10-17-38(47(37)44)51-53-50(33-26-24-32(25-27-33)31-11-3-2-4-12-31)54-52(55-51)39-16-8-19-41-49(39)48-35(14-7-18-40(48)56-41)34-15-9-21-43-46(34)36-13-5-6-20-42(36)57-43/h2-9,11-21,23-28,30H,10,22,29H2,1H3
InChIKeyMRUHDRKLRLANLX-UHFFFAOYSA-N
MW782.01 g/mol
LogP14.45
Rot. Bonds5

About 2-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(7-methyl-3,4,6,7-tetrahydrodibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine

2-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(7-methyl-3,4,6,7-tetrahydrodibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 170145492) has the molecular formula C52H35N3OS2 and a molecular weight of 782.01 g/mol. Its IUPAC name is 2-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(7-methyl-3,4,6,7-tetrahydrodibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(7-methyl-3,4,6,7-tetrahydrodibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID170145492
Molecular FormulaC52H35N3OS2
Molecular Weight782.01 g/mol
Exact Mass781.22
IUPAC Name2-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(7-methyl-3,4,6,7-tetrahydrodibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESCC1C=Cc2c(sc3c2C(c2nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc5oc6cccc(-c7cccc8sc9ccccc9c78)c6c45)n2)=CCC3)C1
InChIInChI=1S/C52H35N3OS2/c1-30-23-28-37-45(29-30)58-44-22-10-17-38(47(37)44)51-53-50(33-26-24-32(25-27-33)31-11-3-2-4-12-31)54-52(55-51)39-16-8-19-41-49(39)48-35(14-7-18-40(48)56-41)34-15-9-21-43-46(34)36-13-5-6-20-42(36)57-43/h2-9,11-21,23-28,30H,10,22,29H2,1H3
InChIKeyMRUHDRKLRLANLX-UHFFFAOYSA-N
XLogP14.45
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.01
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(7-methyl-3,4,6,7-tetrahydrodibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzofuran-1-yl-4-(3,4-dihydrodibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine
CID 167182649
2-dibenzothiophen-1-yl-4-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166743677
2-(6-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(3,4-dihydrodibenzofuran-1-yl)-6-naphthalen-2-yl-1,3,5-triazine
CID 170011502
2-dibenzofuran-3-yl-4-(7-dibenzothiophen-1-yl-3-methyl-3,4-dihydrodibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 170232402
2-dibenzofuran-1-yl-4-phenyl-6-[5-(8-phenyldibenzothiophen-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 168731840
2-(8-dibenzofuran-1-yldibenzofuran-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 166742090
2-dibenzothiophen-2-yl-4-(6-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166742461
2-(2-dibenzofuran-1-ylphenyl)-4-phenyl-6-[8-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199430
2-[9-(2-dibenzofuran-1-ylphenyl)-3,4-dihydrodibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170192008
2-[6-(8-cyclohexa-1,5-dien-1-yldibenzothiophen-1-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166744472
2-[4-(4-chlorophenyl)phenyl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 166916860
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007

Frequently Asked Questions

What is the IUPAC name of 2-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(7-methyl-3,4,6,7-tetrahydrodibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(7-methyl-3,4,6,7-tetrahydrodibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 170145492) is 2-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(7-methyl-3,4,6,7-tetrahydrodibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(7-methyl-3,4,6,7-tetrahydrodibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(7-methyl-3,4,6,7-tetrahydrodibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine is CC1C=Cc2c(sc3c2C(c2nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc5oc6cccc(-c7cccc8sc9ccccc9c78)c6c45)n2)=CCC3)C1.
What is the InChIKey of 2-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(7-methyl-3,4,6,7-tetrahydrodibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is MRUHDRKLRLANLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3OS2/c1-30-23-28-37-45(29-30)58-44-22-10-17-38(47(37)44)51-53-50(33-26-24-32(25-27-33)31-11-3-2-4-12-31)54-52(55-51)39-16-8-19-41-49(39)48-35(14-7-18-40(48)56-41)34-15-9-21-43-46(34)36-13-5-6-20-42(36)57-43/h2-9,11-21,23-28,30H,10,22,29H2,1H3.
What are the key properties of 2-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(7-methyl-3,4,6,7-tetrahydrodibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine?
2-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(7-methyl-3,4,6,7-tetrahydrodibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 782.01 g/mol, XLogP of 14.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-dibenzothiophen-1-yldibenzofuran-1-yl)-4-(7-methyl-3,4,6,7-tetrahydrodibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 170145492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).