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

C53H32N4S2 — CID 155327110

About 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

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 (PubChem CID 155327110) has the molecular formula C53H32N4S2 and a molecular weight of 789.00 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155327110
• Molecular Formula: C53H32N4S2
• Molecular Weight: 789.00 g/mol
• Exact Mass: 788.21
• IUPAC Name: 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
• SMILES: N#Cc1cc(-c2ccc3sc4ccnc(-c5ccc(C6=NC(c7ccccc7)=CCC(c7ccccc7)=N6)cc5)c4c3c2)cc(-c2cccc3c2sc2ccccc23)c1
• InChI: InChI=1S/C53H32N4S2/c54-32-33-28-39(30-40(29-33)41-15-9-16-43-42-14-7-8-17-47(42)59-52(41)43)38-22-25-48-44(31-38)50-49(58-48)26-27-55-51(50)36-18-20-37(21-19-36)53-56-45(34-10-3-1-4-11-34)23-24-46(57-53)35-12-5-2-6-13-35/h1-23,25-31H,24H2
• InChIKey: UXAMFCNTLXHWLQ-UHFFFAOYSA-N
• XLogP: 14.37
• TPSA: 61.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.00
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is N#Cc1cc(-c2ccc3sc4ccnc(-c5ccc(C6=NC(c7ccccc7)=CCC(c7ccccc7)=N6)cc5)c4c3c2)cc(-c2cccc3c2sc2ccccc23)c1.

What is the InChIKey of 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?

The InChIKey is UXAMFCNTLXHWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4S2/c54-32-33-28-39(30-40(29-33)41-15-9-16-43-42-14-7-8-17-47(42)59-52(41)43)38-22-25-48-44(31-38)50-49(58-48)26-27-55-51(50)36-18-20-37(21-19-36)53-56-45(34-10-3-1-4-11-34)23-24-46(57-53)35-12-5-2-6-13-35/h1-23,25-31H,24H2.

What are the key properties of 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?

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 has a molecular weight of 789.00 g/mol, XLogP of 14.37, 6 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-[1-[4-(4,7-diphenyl-5H-1,3-diazepin-2-yl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-yl]benzonitrile is sourced from PubChem (CID 155327110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).