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

C54H48N6S3 — CID 23399525

IUPAC2-[4-[3,5-bis[2,3,5,6-tetramethyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]-2,3,5,6-tetramethylphenyl]-[1,3]thiazolo[5,4-b]pyridine
SMILESCc1c(C)c(-c2nc3cccnc3s2)c(C)c(C)c1-c1cc(-c2c(C)c(C)c(-c3nc4cccnc4s3)c(C)c2C)cc(-c2c(C)c(C)c(-c3nc4cccnc4s3)c(C)c2C)c1
InChIInChI=1S/C54H48N6S3/c1-25-31(7)46(52-58-40-16-13-19-55-49(40)61-52)32(8)26(2)43(25)37-22-38(44-27(3)33(9)47(34(10)28(44)4)53-59-41-17-14-20-56-50(41)62-53)24-39(23-37)45-29(5)35(11)48(36(12)30(45)6)54-60-42-18-15-21-57-51(42)63-54/h13-24H,1-12H3
InChIKeyYDBWHWIGRDBMGW-UHFFFAOYSA-N
MW877.22 g/mol
LogP15.40
Rot. Bonds6

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

2-[4-[3,5-bis[2,3,5,6-tetramethyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]-2,3,5,6-tetramethylphenyl]-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 23399525) has the molecular formula C54H48N6S3 and a molecular weight of 877.22 g/mol. Its IUPAC name is 2-[4-[3,5-bis[2,3,5,6-tetramethyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]-2,3,5,6-tetramethylphenyl]-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-[4-[3,5-bis[2,3,5,6-tetramethyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]-2,3,5,6-tetramethylphenyl]-[1,3]thiazolo[5,4-b]pyridine
PubChem CID23399525
Molecular FormulaC54H48N6S3
Molecular Weight877.22 g/mol
Exact Mass876.31
IUPAC Name2-[4-[3,5-bis[2,3,5,6-tetramethyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]-2,3,5,6-tetramethylphenyl]-[1,3]thiazolo[5,4-b]pyridine
SMILESCc1c(C)c(-c2nc3cccnc3s2)c(C)c(C)c1-c1cc(-c2c(C)c(C)c(-c3nc4cccnc4s3)c(C)c2C)cc(-c2c(C)c(C)c(-c3nc4cccnc4s3)c(C)c2C)c1
InChIInChI=1S/C54H48N6S3/c1-25-31(7)46(52-58-40-16-13-19-55-49(40)61-52)32(8)26(2)43(25)37-22-38(44-27(3)33(9)47(34(10)28(44)4)53-59-41-17-14-20-56-50(41)62-53)24-39(23-37)45-29(5)35(11)48(36(12)30(45)6)54-60-42-18-15-21-57-51(42)63-54/h13-24H,1-12H3
InChIKeyYDBWHWIGRDBMGW-UHFFFAOYSA-N
XLogP15.40
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.22
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-[3,5-bis[2,3,5,6-tetramethyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]-2,3,5,6-tetramethylphenyl]-[1,3]thiazolo[5,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis[2,3,5,6-tetramethyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]-2,3,5,6-tetramethylphenyl]-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 2-[4-[3,5-bis[2,3,5,6-tetramethyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]-2,3,5,6-tetramethylphenyl]-[1,3]thiazolo[5,4-b]pyridine (CID 23399525) is 2-[4-[3,5-bis[2,3,5,6-tetramethyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]-2,3,5,6-tetramethylphenyl]-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 2-[4-[3,5-bis[2,3,5,6-tetramethyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]-2,3,5,6-tetramethylphenyl]-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 2-[4-[3,5-bis[2,3,5,6-tetramethyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]-2,3,5,6-tetramethylphenyl]-[1,3]thiazolo[5,4-b]pyridine is Cc1c(C)c(-c2nc3cccnc3s2)c(C)c(C)c1-c1cc(-c2c(C)c(C)c(-c3nc4cccnc4s3)c(C)c2C)cc(-c2c(C)c(C)c(-c3nc4cccnc4s3)c(C)c2C)c1.
What is the InChIKey of 2-[4-[3,5-bis[2,3,5,6-tetramethyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]-2,3,5,6-tetramethylphenyl]-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is YDBWHWIGRDBMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48N6S3/c1-25-31(7)46(52-58-40-16-13-19-55-49(40)61-52)32(8)26(2)43(25)37-22-38(44-27(3)33(9)47(34(10)28(44)4)53-59-41-17-14-20-56-50(41)62-53)24-39(23-37)45-29(5)35(11)48(36(12)30(45)6)54-60-42-18-15-21-57-51(42)63-54/h13-24H,1-12H3.
What are the key properties of 2-[4-[3,5-bis[2,3,5,6-tetramethyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]-2,3,5,6-tetramethylphenyl]-[1,3]thiazolo[5,4-b]pyridine?
2-[4-[3,5-bis[2,3,5,6-tetramethyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]-2,3,5,6-tetramethylphenyl]-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 877.22 g/mol, XLogP of 15.40, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis[2,3,5,6-tetramethyl-4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]phenyl]-2,3,5,6-tetramethylphenyl]-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 23399525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).