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

C42H18N12S6 — CID 23391268

IUPAC2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine
SMILESc1cnc2sc(-c3c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c3-c3nc4cccnc4s3)nc2c1
InChIInChI=1S/C42H18N12S6/c1-7-19-31(43-13-1)55-37(49-19)25-26(38-50-20-8-2-14-44-32(20)56-38)28(40-52-22-10-4-16-46-34(22)58-40)30(42-54-24-12-6-18-48-36(24)60-42)29(41-53-23-11-5-17-47-35(23)59-41)27(25)39-51-21-9-3-15-45-33(21)57-39/h1-18H
InChIKeyVNQSRCTUZYYEHQ-UHFFFAOYSA-N
MW883.09 g/mol
LogP11.72
Rot. Bonds6

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

2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 23391268) has the molecular formula C42H18N12S6 and a molecular weight of 883.09 g/mol. Its IUPAC name is 2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine
PubChem CID23391268
Molecular FormulaC42H18N12S6
Molecular Weight883.09 g/mol
Exact Mass882.01
IUPAC Name2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine
SMILESc1cnc2sc(-c3c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c3-c3nc4cccnc4s3)nc2c1
InChIInChI=1S/C42H18N12S6/c1-7-19-31(43-13-1)55-37(49-19)25-26(38-50-20-8-2-14-44-32(20)56-38)28(40-52-22-10-4-16-46-34(22)58-40)30(42-54-24-12-6-18-48-36(24)60-42)29(41-53-23-11-5-17-47-35(23)59-41)27(25)39-51-21-9-3-15-45-33(21)57-39/h1-18H
InChIKeyVNQSRCTUZYYEHQ-UHFFFAOYSA-N
XLogP11.72
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.09
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine (CID 23391268) is 2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine is c1cnc2sc(-c3c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c(-c4nc5cccnc5s4)c3-c3nc4cccnc4s3)nc2c1.
What is the InChIKey of 2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is VNQSRCTUZYYEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18N12S6/c1-7-19-31(43-13-1)55-37(49-19)25-26(38-50-20-8-2-14-44-32(20)56-38)28(40-52-22-10-4-16-46-34(22)58-40)30(42-54-24-12-6-18-48-36(24)60-42)29(41-53-23-11-5-17-47-35(23)59-41)27(25)39-51-21-9-3-15-45-33(21)57-39/h1-18H.
What are the key properties of 2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine?
2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 883.09 g/mol, XLogP of 11.72, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,4,5,6-pentakis([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 23391268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).