3-dibenzothiophen-4-yl-5-[4-(4,7-diphenyl-5H-1,3-diazepin-2-yl)-[1]benzothiolo[2,3-c]pyridin-6-yl]benzonitrile

C47H28N4S2 — CID 155327170

IUPAC3-dibenzothiophen-4-yl-5-[4-(4,7-diphenyl-5H-1,3-diazepin-2-yl)-[1]benzothiolo[2,3-c]pyridin-6-yl]benzonitrile
SMILESN#Cc1cc(-c2ccc3sc4cncc(C5=NC(c6ccccc6)=CCC(c6ccccc6)=N5)c4c3c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C47H28N4S2/c48-26-29-22-33(24-34(23-29)35-15-9-16-37-36-14-7-8-17-42(36)53-46(35)37)32-18-21-43-38(25-32)45-39(27-49-28-44(45)52-43)47-50-40(30-10-3-1-4-11-30)19-20-41(51-47)31-12-5-2-6-13-31/h1-19,21-25,27-28H,20H2
InChIKeyAUVGNGYGHNFWEZ-UHFFFAOYSA-N
MW712.90 g/mol
LogP12.70
Rot. Bonds5

About 3-dibenzothiophen-4-yl-5-[4-(4,7-diphenyl-5H-1,3-diazepin-2-yl)-[1]benzothiolo[2,3-c]pyridin-6-yl]benzonitrile

3-dibenzothiophen-4-yl-5-[4-(4,7-diphenyl-5H-1,3-diazepin-2-yl)-[1]benzothiolo[2,3-c]pyridin-6-yl]benzonitrile (PubChem CID 155327170) has the molecular formula C47H28N4S2 and a molecular weight of 712.90 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-5-[4-(4,7-diphenyl-5H-1,3-diazepin-2-yl)-[1]benzothiolo[2,3-c]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-5-[4-(4,7-diphenyl-5H-1,3-diazepin-2-yl)-[1]benzothiolo[2,3-c]pyridin-6-yl]benzonitrile
PubChem CID155327170
Molecular FormulaC47H28N4S2
Molecular Weight712.90 g/mol
Exact Mass712.18
IUPAC Name3-dibenzothiophen-4-yl-5-[4-(4,7-diphenyl-5H-1,3-diazepin-2-yl)-[1]benzothiolo[2,3-c]pyridin-6-yl]benzonitrile
SMILESN#Cc1cc(-c2ccc3sc4cncc(C5=NC(c6ccccc6)=CCC(c6ccccc6)=N5)c4c3c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C47H28N4S2/c48-26-29-22-33(24-34(23-29)35-15-9-16-37-36-14-7-8-17-42(36)53-46(35)37)32-18-21-43-38(25-32)45-39(27-49-28-44(45)52-43)47-50-40(30-10-3-1-4-11-30)19-20-41(51-47)31-12-5-2-6-13-31/h1-19,21-25,27-28H,20H2
InChIKeyAUVGNGYGHNFWEZ-UHFFFAOYSA-N
XLogP12.70
TPSA61.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.90
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-dibenzothiophen-4-yl-5-[1-[4-(4,7-diphenyl-5H-1,3-diazepin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-yl]benzonitrile
CID 155327110
3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile
CID 90393153
3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile
CID 146354722
3-dibenzothiophen-4-yl-5-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile
CID 90393176
6-[3-(3-cyanophenyl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354725
3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile
CID 146354114
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;3-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;3-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 159559181
3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile
CID 146354226
2-(3-dibenzothiophen-2-yl-5-dibenzothiophen-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402536
3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile
CID 155377145
3-(2-dibenzofuran-2-yl-5-dibenzothiophen-4-ylphenyl)-5-phenylbenzonitrile
CID 146355648
3-(3-dibenzofuran-3-yl-5-dibenzothiophen-4-ylphenyl)benzonitrile
CID 146354219

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-5-[4-(4,7-diphenyl-5H-1,3-diazepin-2-yl)-[1]benzothiolo[2,3-c]pyridin-6-yl]benzonitrile?
The IUPAC name of 3-dibenzothiophen-4-yl-5-[4-(4,7-diphenyl-5H-1,3-diazepin-2-yl)-[1]benzothiolo[2,3-c]pyridin-6-yl]benzonitrile (CID 155327170) is 3-dibenzothiophen-4-yl-5-[4-(4,7-diphenyl-5H-1,3-diazepin-2-yl)-[1]benzothiolo[2,3-c]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 3-dibenzothiophen-4-yl-5-[4-(4,7-diphenyl-5H-1,3-diazepin-2-yl)-[1]benzothiolo[2,3-c]pyridin-6-yl]benzonitrile?
The canonical SMILES for 3-dibenzothiophen-4-yl-5-[4-(4,7-diphenyl-5H-1,3-diazepin-2-yl)-[1]benzothiolo[2,3-c]pyridin-6-yl]benzonitrile is N#Cc1cc(-c2ccc3sc4cncc(C5=NC(c6ccccc6)=CCC(c6ccccc6)=N5)c4c3c2)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 3-dibenzothiophen-4-yl-5-[4-(4,7-diphenyl-5H-1,3-diazepin-2-yl)-[1]benzothiolo[2,3-c]pyridin-6-yl]benzonitrile?
The InChIKey is AUVGNGYGHNFWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4S2/c48-26-29-22-33(24-34(23-29)35-15-9-16-37-36-14-7-8-17-42(36)53-46(35)37)32-18-21-43-38(25-32)45-39(27-49-28-44(45)52-43)47-50-40(30-10-3-1-4-11-30)19-20-41(51-47)31-12-5-2-6-13-31/h1-19,21-25,27-28H,20H2.
What are the key properties of 3-dibenzothiophen-4-yl-5-[4-(4,7-diphenyl-5H-1,3-diazepin-2-yl)-[1]benzothiolo[2,3-c]pyridin-6-yl]benzonitrile?
3-dibenzothiophen-4-yl-5-[4-(4,7-diphenyl-5H-1,3-diazepin-2-yl)-[1]benzothiolo[2,3-c]pyridin-6-yl]benzonitrile has a molecular weight of 712.90 g/mol, XLogP of 12.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-4-yl-5-[4-(4,7-diphenyl-5H-1,3-diazepin-2-yl)-[1]benzothiolo[2,3-c]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 155327170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).