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

C78H42N12S6 — CID 20606861

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

2-[4-[2,3,4,5,6-pentakis[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[5,4-c]pyridine (PubChem CID 20606861) has the molecular formula C78H42N12S6 and a molecular weight of 1339.68 g/mol. Its IUPAC name is 2-[4-[2,3,4,5,6-pentakis[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[5,4-c]pyridine.

Molecular Properties

• Compound Name: 2-[4-[2,3,4,5,6-pentakis[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[5,4-c]pyridine
• PubChem CID: 20606861
• Molecular Formula: C78H42N12S6
• Molecular Weight: 1339.68 g/mol
• Exact Mass: 1338.20
• IUPAC Name: 2-[4-[2,3,4,5,6-pentakis[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[5,4-c]pyridine
• SMILES: c1cnc2sc(-c3ccc(-c4c(-c5ccc(-c6nc7ccncc7s6)cc5)c(-c5ccc(-c6nc7cccnc7s6)cc5)c(-c5ccc(-c6nc7cccnc7s6)cc5)c(-c5ccc(-c6nc7cccnc7s6)cc5)c4-c4ccc(-c5nc6cccnc6s5)cc4)cc3)nc2c1
• InChI: InChI=1S/C78H42N12S6/c1-6-56-74(80-36-1)92-69(86-56)50-25-13-44(14-26-50)63-62(43-11-23-49(24-12-43)68-85-55-35-41-79-42-61(55)91-68)64(45-15-27-51(28-16-45)70-87-57-7-2-37-81-75(57)93-70)66(47-19-31-53(32-20-47)72-89-59-9-4-39-83-77(59)95-72)67(48-21-33-54(34-22-48)73-90-60-10-5-40-84-78(60)96-73)65(63)46-17-29-52(30-18-46)71-88-58-8-3-38-82-76(58)94-71/h1-42H
• InChIKey: OMPLJWILFCMXKG-UHFFFAOYSA-N
• XLogP: 21.72
• TPSA: 154.68 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.68
LogP ≤ 5	21.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2,3,4,5,6-pentakis[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[5,4-c]pyridine (CID 20606861) is 2-[4-[2,3,4,5,6-pentakis[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[5,4-c]pyridine.

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

The canonical SMILES for 2-[4-[2,3,4,5,6-pentakis[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[5,4-c]pyridine is c1cnc2sc(-c3ccc(-c4c(-c5ccc(-c6nc7ccncc7s6)cc5)c(-c5ccc(-c6nc7cccnc7s6)cc5)c(-c5ccc(-c6nc7cccnc7s6)cc5)c(-c5ccc(-c6nc7cccnc7s6)cc5)c4-c4ccc(-c5nc6cccnc6s5)cc4)cc3)nc2c1.

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

The InChIKey is OMPLJWILFCMXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H42N12S6/c1-6-56-74(80-36-1)92-69(86-56)50-25-13-44(14-26-50)63-62(43-11-23-49(24-12-43)68-85-55-35-41-79-42-61(55)91-68)64(45-15-27-51(28-16-45)70-87-57-7-2-37-81-75(57)93-70)66(47-19-31-53(32-20-47)72-89-59-9-4-39-83-77(59)95-72)67(48-21-33-54(34-22-48)73-90-60-10-5-40-84-78(60)96-73)65(63)46-17-29-52(30-18-46)71-88-58-8-3-38-82-76(58)94-71/h1-42H.

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

2-[4-[2,3,4,5,6-pentakis[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[5,4-c]pyridine has a molecular weight of 1339.68 g/mol, XLogP of 21.72, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,3,4,5,6-pentakis[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]phenyl]-[1,3]thiazolo[5,4-c]pyridine is sourced from PubChem (CID 20606861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).