10-phenyl-2,3,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine

C66H41N13S — CID 20606853

About 10-phenyl-2,3,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine

10-phenyl-2,3,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine (PubChem CID 20606853) has the molecular formula C66H41N13S and a molecular weight of 1048.21 g/mol. Its IUPAC name is 10-phenyl-2,3,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine.

Molecular Properties

• Compound Name: 10-phenyl-2,3,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine
• PubChem CID: 20606853
• Molecular Formula: C66H41N13S
• Molecular Weight: 1048.21 g/mol
• Exact Mass: 1047.33
• IUPAC Name: 10-phenyl-2,3,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine
• SMILES: c1ccc(N2c3cc(-c4nc5cccnc5n4-c4ccccc4)c(-c4nc5cccnc5n4-c4ccccc4)cc3Sc3c(-c4nc5cccnc5n4-c4ccccc4)cc(-c4nc5cccnc5n4-c4ccccc4)cc32)cc1
• InChI: InChI=1S/C66H41N13S/c1-6-20-43(21-7-1)75-55-40-48(60-72-52-31-17-35-68-64(52)77(60)45-24-10-3-11-25-45)49(61-73-53-32-18-36-69-65(53)78(61)46-26-12-4-13-27-46)41-57(55)80-58-50(62-74-54-33-19-37-70-66(54)79(62)47-28-14-5-15-29-47)38-42(39-56(58)75)59-71-51-30-16-34-67-63(51)76(59)44-22-8-2-9-23-44/h1-41H
• InChIKey: DPHYAOFIVFHISW-UHFFFAOYSA-N
• XLogP: 15.22
• TPSA: 126.08 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.21
LogP ≤ 5	15.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-2,3,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine?

The IUPAC name of 10-phenyl-2,3,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine (CID 20606853) is 10-phenyl-2,3,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine.

What is the SMILES notation for 10-phenyl-2,3,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine?

The canonical SMILES for 10-phenyl-2,3,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine is c1ccc(N2c3cc(-c4nc5cccnc5n4-c4ccccc4)c(-c4nc5cccnc5n4-c4ccccc4)cc3Sc3c(-c4nc5cccnc5n4-c4ccccc4)cc(-c4nc5cccnc5n4-c4ccccc4)cc32)cc1.

What is the InChIKey of 10-phenyl-2,3,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine?

The InChIKey is DPHYAOFIVFHISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41N13S/c1-6-20-43(21-7-1)75-55-40-48(60-72-52-31-17-35-68-64(52)77(60)45-24-10-3-11-25-45)49(61-73-53-32-18-36-69-65(53)78(61)46-26-12-4-13-27-46)41-57(55)80-58-50(62-74-54-33-19-37-70-66(54)79(62)47-28-14-5-15-29-47)38-42(39-56(58)75)59-71-51-30-16-34-67-63(51)76(59)44-22-8-2-9-23-44/h1-41H.

What are the key properties of 10-phenyl-2,3,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine?

10-phenyl-2,3,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine has a molecular weight of 1048.21 g/mol, XLogP of 15.22, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 10-phenyl-2,3,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine is sourced from PubChem (CID 20606853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).