3-(9-dibenzothiophen-1-yldibenzofuran-3-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

C46H26N4OS — CID 155377143

IUPAC3-(9-dibenzothiophen-1-yldibenzofuran-3-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
SMILESN#Cc1cc(-c2ccc3c(c2)oc2cccc(-c4cccc5sc6ccccc6c45)c23)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C46H26N4OS/c47-27-28-23-32(25-33(24-28)46-49-44(29-11-3-1-4-12-29)48-45(50-46)30-13-5-2-6-14-30)31-21-22-36-39(26-31)51-38-18-9-16-34(42(36)38)35-17-10-20-41-43(35)37-15-7-8-19-40(37)52-41/h1-26H
InChIKeyNFRQYTAXGYWWTD-UHFFFAOYSA-N
MW682.81 g/mol
LogP12.35
Rot. Bonds5

About 3-(9-dibenzothiophen-1-yldibenzofuran-3-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

3-(9-dibenzothiophen-1-yldibenzofuran-3-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 155377143) has the molecular formula C46H26N4OS and a molecular weight of 682.81 g/mol. Its IUPAC name is 3-(9-dibenzothiophen-1-yldibenzofuran-3-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(9-dibenzothiophen-1-yldibenzofuran-3-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
PubChem CID155377143
Molecular FormulaC46H26N4OS
Molecular Weight682.81 g/mol
Exact Mass682.18
IUPAC Name3-(9-dibenzothiophen-1-yldibenzofuran-3-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
SMILESN#Cc1cc(-c2ccc3c(c2)oc2cccc(-c4cccc5sc6ccccc6c45)c23)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C46H26N4OS/c47-27-28-23-32(25-33(24-28)46-49-44(29-11-3-1-4-12-29)48-45(50-46)30-13-5-2-6-14-30)31-21-22-36-39(26-31)51-38-18-9-16-34(42(36)38)35-17-10-20-41-43(35)37-15-7-8-19-40(37)52-41/h1-26H
InChIKeyNFRQYTAXGYWWTD-UHFFFAOYSA-N
XLogP12.35
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.81
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[4-dibenzothiophen-3-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774657
2-(3-dibenzofuran-3-yl-5-dibenzothiophen-1-ylphenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 163547459
3-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774633
3-(9-dibenzofuran-1-yldibenzofuran-3-yl)-5-[4-(4-isocyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 155648295
2-[3,5-bis(3-dibenzofuran-1-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(3-dibenzothiophen-1-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158143697
5-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile
CID 168774671
2,4-diphenyl-6-[9-(3-phenyldibenzothiophen-1-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 170198709
2-(9-dibenzothiophen-4-yldibenzofuran-3-yl)-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-(9-dibenzothiophen-4-yldibenzofuran-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-(9-dibenzothiophen-4-yldibenzofuran-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 158691647
3-[4-[4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774923
3-[3-[4-dibenzothiophen-4-yl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774611
3-[3-[4-[9-(2-phenylphenyl)dibenzofuran-3-yl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774860
4-[4-[4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774590

Frequently Asked Questions

What is the IUPAC name of 3-(9-dibenzothiophen-1-yldibenzofuran-3-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The IUPAC name of 3-(9-dibenzothiophen-1-yldibenzofuran-3-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (CID 155377143) is 3-(9-dibenzothiophen-1-yldibenzofuran-3-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.
What is the SMILES notation for 3-(9-dibenzothiophen-1-yldibenzofuran-3-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The canonical SMILES for 3-(9-dibenzothiophen-1-yldibenzofuran-3-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is N#Cc1cc(-c2ccc3c(c2)oc2cccc(-c4cccc5sc6ccccc6c45)c23)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-(9-dibenzothiophen-1-yldibenzofuran-3-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The InChIKey is NFRQYTAXGYWWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4OS/c47-27-28-23-32(25-33(24-28)46-49-44(29-11-3-1-4-12-29)48-45(50-46)30-13-5-2-6-14-30)31-21-22-36-39(26-31)51-38-18-9-16-34(42(36)38)35-17-10-20-41-43(35)37-15-7-8-19-40(37)52-41/h1-26H.
What are the key properties of 3-(9-dibenzothiophen-1-yldibenzofuran-3-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
3-(9-dibenzothiophen-1-yldibenzofuran-3-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 682.81 g/mol, XLogP of 12.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-dibenzothiophen-1-yldibenzofuran-3-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 155377143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).