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-b]pyridine

C78H42N12S6 — CID 23391317

IUPAC2-[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-b]pyridine
SMILESc1cnc2sc(-c3ccc(-c4c(-c5ccc(-c6nc7cccnc7s6)cc5)c(-c5ccc(-c6nc7cccnc7s6)cc5)c(-c5ccc(-c6nc7cccnc7s6)cc5)c(-c5ccc(-c6nc7cccnc7s6)cc5)c4-c4ccc(-c5nc6cccnc6s5)cc4)cc3)nc2c1
InChIInChI=1S/C78H42N12S6/c1-7-55-73(79-37-1)91-67(85-55)49-25-13-43(14-26-49)61-62(44-15-27-50(28-16-44)68-86-56-8-2-38-80-74(56)92-68)64(46-19-31-52(32-20-46)70-88-58-10-4-40-82-76(58)94-70)66(48-23-35-54(36-24-48)72-90-60-12-6-42-84-78(60)96-72)65(47-21-33-53(34-22-47)71-89-59-11-5-41-83-77(59)95-71)63(61)45-17-29-51(30-18-45)69-87-57-9-3-39-81-75(57)93-69/h1-42H
InChIKeyAAJFUVFNJMJXMC-UHFFFAOYSA-N
MW1339.68 g/mol
LogP21.72
Rot. Bonds12

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-b]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-b]pyridine (PubChem CID 23391317) 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-b]pyridine.

Molecular Properties

Compound Name2-[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-b]pyridine
PubChem CID23391317
Molecular FormulaC78H42N12S6
Molecular Weight1339.68 g/mol
Exact Mass1338.20
IUPAC Name2-[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-b]pyridine
SMILESc1cnc2sc(-c3ccc(-c4c(-c5ccc(-c6nc7cccnc7s6)cc5)c(-c5ccc(-c6nc7cccnc7s6)cc5)c(-c5ccc(-c6nc7cccnc7s6)cc5)c(-c5ccc(-c6nc7cccnc7s6)cc5)c4-c4ccc(-c5nc6cccnc6s5)cc4)cc3)nc2c1
InChIInChI=1S/C78H42N12S6/c1-7-55-73(79-37-1)91-67(85-55)49-25-13-43(14-26-49)61-62(44-15-27-50(28-16-44)68-86-56-8-2-38-80-74(56)92-68)64(46-19-31-52(32-20-46)70-88-58-10-4-40-82-76(58)94-70)66(48-23-35-54(36-24-48)72-90-60-12-6-42-84-78(60)96-72)65(47-21-33-53(34-22-47)71-89-59-11-5-41-83-77(59)95-71)63(61)45-17-29-51(30-18-45)69-87-57-9-3-39-81-75(57)93-69/h1-42H
InChIKeyAAJFUVFNJMJXMC-UHFFFAOYSA-N
XLogP21.72
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.68
LogP ≤ 521.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 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-b]pyridine with MolForge

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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-b]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-b]pyridine (CID 23391317) 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-b]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-b]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-b]pyridine is c1cnc2sc(-c3ccc(-c4c(-c5ccc(-c6nc7cccnc7s6)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-b]pyridine?
The InChIKey is AAJFUVFNJMJXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H42N12S6/c1-7-55-73(79-37-1)91-67(85-55)49-25-13-43(14-26-49)61-62(44-15-27-50(28-16-44)68-86-56-8-2-38-80-74(56)92-68)64(46-19-31-52(32-20-46)70-88-58-10-4-40-82-76(58)94-70)66(48-23-35-54(36-24-48)72-90-60-12-6-42-84-78(60)96-72)65(47-21-33-53(34-22-47)71-89-59-11-5-41-83-77(59)95-71)63(61)45-17-29-51(30-18-45)69-87-57-9-3-39-81-75(57)93-69/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-b]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-b]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-b]pyridine is sourced from PubChem (CID 23391317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).