3-[2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile

C44H24N6OS — CID 155050294

IUPAC3-[2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(-c3cccc4c3oc3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc34)nc3c2sc2ccccc23)c1
InChIInChI=1S/C44H24N6OS/c45-25-26-11-9-16-29(23-26)37-40-38(33-17-7-8-20-36(33)52-40)47-44(46-37)34-19-10-18-32-31-22-21-30(24-35(31)51-39(32)34)43-49-41(27-12-3-1-4-13-27)48-42(50-43)28-14-5-2-6-15-28/h1-24H
InChIKeyUKRYLKCRWOBMGN-UHFFFAOYSA-N
MW684.78 g/mol
LogP11.14
Rot. Bonds5

About 3-[2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile

3-[2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile (PubChem CID 155050294) has the molecular formula C44H24N6OS and a molecular weight of 684.78 g/mol. Its IUPAC name is 3-[2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile
PubChem CID155050294
Molecular FormulaC44H24N6OS
Molecular Weight684.78 g/mol
Exact Mass684.17
IUPAC Name3-[2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(-c3cccc4c3oc3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc34)nc3c2sc2ccccc23)c1
InChIInChI=1S/C44H24N6OS/c45-25-26-11-9-16-29(23-26)37-40-38(33-17-7-8-20-36(33)52-40)47-44(46-37)34-19-10-18-32-31-22-21-30(24-35(31)51-39(32)34)43-49-41(27-12-3-1-4-13-27)48-42(50-43)28-14-5-2-6-15-28/h1-24H
InChIKeyUKRYLKCRWOBMGN-UHFFFAOYSA-N
XLogP11.14
TPSA101.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.78
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile with MolForge

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Related Compounds

4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978377
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978523
3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile
CID 153086366
2-[8-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978761
2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163547300
2-[7-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978299
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978573
4-dibenzofuran-2-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519709
2-[8-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 157361381
4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 152851071
2-[6-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;bis(2-[6-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine);2-[7-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 159465675
2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978263

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile (CID 155050294) is 3-[2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile is N#Cc1cccc(-c2nc(-c3cccc4c3oc3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc34)nc3c2sc2ccccc23)c1.
What is the InChIKey of 3-[2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile?
The InChIKey is UKRYLKCRWOBMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N6OS/c45-25-26-11-9-16-29(23-26)37-40-38(33-17-7-8-20-36(33)52-40)47-44(46-37)34-19-10-18-32-31-22-21-30(24-35(31)51-39(32)34)43-49-41(27-12-3-1-4-13-27)48-42(50-43)28-14-5-2-6-15-28/h1-24H.
What are the key properties of 3-[2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile?
3-[2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 684.78 g/mol, XLogP of 11.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 155050294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).