1-[4-[2,3,4,5,6-pentakis(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)phenyl]phenyl]pyrrolo[2,3-b]pyridine

C84H54N12 — CID 102210194

About 1-[4-[2,3,4,5,6-pentakis(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)phenyl]phenyl]pyrrolo[2,3-b]pyridine

1-[4-[2,3,4,5,6-pentakis(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)phenyl]phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 102210194) has the molecular formula C84H54N12 and a molecular weight of 1231.44 g/mol. Its IUPAC name is 1-[4-[2,3,4,5,6-pentakis(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)phenyl]phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 1-[4-[2,3,4,5,6-pentakis(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)phenyl]phenyl]pyrrolo[2,3-b]pyridine
• PubChem CID: 102210194
• Molecular Formula: C84H54N12
• Molecular Weight: 1231.44 g/mol
• Exact Mass: 1230.46
• IUPAC Name: 1-[4-[2,3,4,5,6-pentakis(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)phenyl]phenyl]pyrrolo[2,3-b]pyridine
• SMILES: c1cnc2c(c1)ccn2-c1ccc(-c2c(-c3ccc(-n4ccc5cccnc54)cc3)c(-c3ccc(-n4ccc5cccnc54)cc3)c(-c3ccc(-n4ccc5cccnc54)cc3)c(-c3ccc(-n4ccc5cccnc54)cc3)c2-c2ccc(-n3ccc4cccnc43)cc2)cc1
• InChI: InChI=1S/C84H54N12/c1-7-61-37-49-91(79(61)85-43-1)67-25-13-55(14-26-67)73-74(56-15-27-68(28-16-56)92-50-38-62-8-2-44-86-80(62)92)76(58-19-31-70(32-20-58)94-52-40-64-10-4-46-88-82(64)94)78(60-23-35-72(36-24-60)96-54-42-66-12-6-48-90-84(66)96)77(59-21-33-71(34-22-59)95-53-41-65-11-5-47-89-83(65)95)75(73)57-17-29-69(30-18-57)93-51-39-63-9-3-45-87-81(63)93/h1-54H
• InChIKey: HTEWWNOAYFZPMP-UHFFFAOYSA-N
• XLogP: 19.72
• TPSA: 106.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.44
LogP ≤ 5	19.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3,4,5,6-pentakis(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)phenyl]phenyl]pyrrolo[2,3-b]pyridine?

The IUPAC name of 1-[4-[2,3,4,5,6-pentakis(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)phenyl]phenyl]pyrrolo[2,3-b]pyridine (CID 102210194) is 1-[4-[2,3,4,5,6-pentakis(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)phenyl]phenyl]pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 1-[4-[2,3,4,5,6-pentakis(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)phenyl]phenyl]pyrrolo[2,3-b]pyridine?

The canonical SMILES for 1-[4-[2,3,4,5,6-pentakis(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)phenyl]phenyl]pyrrolo[2,3-b]pyridine is c1cnc2c(c1)ccn2-c1ccc(-c2c(-c3ccc(-n4ccc5cccnc54)cc3)c(-c3ccc(-n4ccc5cccnc54)cc3)c(-c3ccc(-n4ccc5cccnc54)cc3)c(-c3ccc(-n4ccc5cccnc54)cc3)c2-c2ccc(-n3ccc4cccnc43)cc2)cc1.

What is the InChIKey of 1-[4-[2,3,4,5,6-pentakis(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)phenyl]phenyl]pyrrolo[2,3-b]pyridine?

The InChIKey is HTEWWNOAYFZPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H54N12/c1-7-61-37-49-91(79(61)85-43-1)67-25-13-55(14-26-67)73-74(56-15-27-68(28-16-56)92-50-38-62-8-2-44-86-80(62)92)76(58-19-31-70(32-20-58)94-52-40-64-10-4-46-88-82(64)94)78(60-23-35-72(36-24-60)96-54-42-66-12-6-48-90-84(66)96)77(59-21-33-71(34-22-59)95-53-41-65-11-5-47-89-83(65)95)75(73)57-17-29-69(30-18-57)93-51-39-63-9-3-45-87-81(63)93/h1-54H.

What are the key properties of 1-[4-[2,3,4,5,6-pentakis(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)phenyl]phenyl]pyrrolo[2,3-b]pyridine?

1-[4-[2,3,4,5,6-pentakis(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)phenyl]phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 1231.44 g/mol, XLogP of 19.72, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2,3,4,5,6-pentakis(4-pyrrolo[2,3-b]pyridin-1-ylphenyl)phenyl]phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 102210194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).