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

C84H54N12 — CID 90855440

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

3-[4-[2,3,4,5,6-pentakis[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]phenyl]phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90855440) has the molecular formula C84H54N12 and a molecular weight of 1231.44 g/mol. Its IUPAC name is 3-[4-[2,3,4,5,6-pentakis[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]phenyl]phenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-[2,3,4,5,6-pentakis[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]phenyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 90855440
• Molecular Formula: C84H54N12
• Molecular Weight: 1231.44 g/mol
• Exact Mass: 1230.46
• IUPAC Name: 3-[4-[2,3,4,5,6-pentakis[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]phenyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: c1cnc2[nH]cc(-c3ccc(-c4c(-c5ccc(-c6c[nH]c7ncccc67)cc5)c(-c5ccc(-c6c[nH]c7ncccc67)cc5)c(-c5ccc(-c6c[nH]c7ncccc67)cc5)c(-c5ccc(-c6c[nH]c7ncccc67)cc5)c4-c4ccc(-c5c[nH]c6ncccc56)cc4)cc3)c2c1
• InChI: InChI=1S/C84H54N12/c1-7-61-67(43-91-79(61)85-37-1)49-13-25-55(26-14-49)73-74(56-27-15-50(16-28-56)68-44-92-80-62(68)8-2-38-86-80)76(58-31-19-52(20-32-58)70-46-94-82-64(70)10-4-40-88-82)78(60-35-23-54(24-36-60)72-48-96-84-66(72)12-6-42-90-84)77(59-33-21-53(22-34-59)71-47-95-83-65(71)11-5-41-89-83)75(73)57-29-17-51(18-30-57)69-45-93-81-63(69)9-3-39-87-81/h1-48H,(H,85,91)(H,86,92)(H,87,93)(H,88,94)(H,89,95)(H,90,96)
• InChIKey: NDYNWWJWOWJCEO-UHFFFAOYSA-N
• XLogP: 20.95
• TPSA: 172.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.44
LogP ≤ 5	20.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2,3,4,5,6-pentakis[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]phenyl]phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 90855440) is 3-[4-[2,3,4,5,6-pentakis[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]phenyl]phenyl]-1H-pyrrolo[2,3-b]pyridine.

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

The canonical SMILES for 3-[4-[2,3,4,5,6-pentakis[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]phenyl]phenyl]-1H-pyrrolo[2,3-b]pyridine is c1cnc2[nH]cc(-c3ccc(-c4c(-c5ccc(-c6c[nH]c7ncccc67)cc5)c(-c5ccc(-c6c[nH]c7ncccc67)cc5)c(-c5ccc(-c6c[nH]c7ncccc67)cc5)c(-c5ccc(-c6c[nH]c7ncccc67)cc5)c4-c4ccc(-c5c[nH]c6ncccc56)cc4)cc3)c2c1.

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

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

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

3-[4-[2,3,4,5,6-pentakis[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]phenyl]phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1231.44 g/mol, XLogP of 20.95, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2,3,4,5,6-pentakis[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]phenyl]phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90855440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).