2-[5-[4,6-bis[6-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4,4,5,5-tetramethyl-1,3-thiazole

C39H45N9S3 — CID 135250806

IUPAC2-[5-[4,6-bis[6-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4,4,5,5-tetramethyl-1,3-thiazole
SMILESCC1(C)N=C(c2ccc(-c3nc(-c4ccc(C5=NC(C)(C)C(C)(C)S5)nc4)nc(-c4ccc(C5=NC(C)(C)C(C)(C)S5)nc4)n3)cn2)SC1(C)C
InChIInChI=1S/C39H45N9S3/c1-34(2)37(7,8)49-31(46-34)25-16-13-22(19-40-25)28-43-29(23-14-17-26(41-20-23)32-47-35(3,4)38(9,10)50-32)45-30(44-28)24-15-18-27(42-21-24)33-48-36(5,6)39(11,12)51-33/h13-21H,1-12H3
InChIKeyWLQSQCJWKYOVEG-UHFFFAOYSA-N
MW736.05 g/mol
LogP9.21
Rot. Bonds6

About 2-[5-[4,6-bis[6-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4,4,5,5-tetramethyl-1,3-thiazole

2-[5-[4,6-bis[6-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4,4,5,5-tetramethyl-1,3-thiazole (PubChem CID 135250806) has the molecular formula C39H45N9S3 and a molecular weight of 736.05 g/mol. Its IUPAC name is 2-[5-[4,6-bis[6-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4,4,5,5-tetramethyl-1,3-thiazole.

Molecular Properties

Compound Name2-[5-[4,6-bis[6-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4,4,5,5-tetramethyl-1,3-thiazole
PubChem CID135250806
Molecular FormulaC39H45N9S3
Molecular Weight736.05 g/mol
Exact Mass735.30
IUPAC Name2-[5-[4,6-bis[6-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4,4,5,5-tetramethyl-1,3-thiazole
SMILESCC1(C)N=C(c2ccc(-c3nc(-c4ccc(C5=NC(C)(C)C(C)(C)S5)nc4)nc(-c4ccc(C5=NC(C)(C)C(C)(C)S5)nc4)n3)cn2)SC1(C)C
InChIInChI=1S/C39H45N9S3/c1-34(2)37(7,8)49-31(46-34)25-16-13-22(19-40-25)28-43-29(23-14-17-26(41-20-23)32-47-35(3,4)38(9,10)50-32)45-30(44-28)24-15-18-27(42-21-24)33-48-36(5,6)39(11,12)51-33/h13-21H,1-12H3
InChIKeyWLQSQCJWKYOVEG-UHFFFAOYSA-N
XLogP9.21
TPSA114.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.05
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[5-[4,6-bis[6-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4,4,5,5-tetramethyl-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4,6-bis[6-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4,4,5,5-tetramethyl-1,3-thiazole?
The IUPAC name of 2-[5-[4,6-bis[6-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4,4,5,5-tetramethyl-1,3-thiazole (CID 135250806) is 2-[5-[4,6-bis[6-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4,4,5,5-tetramethyl-1,3-thiazole.
What is the SMILES notation for 2-[5-[4,6-bis[6-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4,4,5,5-tetramethyl-1,3-thiazole?
The canonical SMILES for 2-[5-[4,6-bis[6-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4,4,5,5-tetramethyl-1,3-thiazole is CC1(C)N=C(c2ccc(-c3nc(-c4ccc(C5=NC(C)(C)C(C)(C)S5)nc4)nc(-c4ccc(C5=NC(C)(C)C(C)(C)S5)nc4)n3)cn2)SC1(C)C.
What is the InChIKey of 2-[5-[4,6-bis[6-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4,4,5,5-tetramethyl-1,3-thiazole?
The InChIKey is WLQSQCJWKYOVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N9S3/c1-34(2)37(7,8)49-31(46-34)25-16-13-22(19-40-25)28-43-29(23-14-17-26(41-20-23)32-47-35(3,4)38(9,10)50-32)45-30(44-28)24-15-18-27(42-21-24)33-48-36(5,6)39(11,12)51-33/h13-21H,1-12H3.
What are the key properties of 2-[5-[4,6-bis[6-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4,4,5,5-tetramethyl-1,3-thiazole?
2-[5-[4,6-bis[6-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4,4,5,5-tetramethyl-1,3-thiazole has a molecular weight of 736.05 g/mol, XLogP of 9.21, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4,6-bis[6-(4,4,5,5-tetramethyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]-2-pyridinyl]-4,4,5,5-tetramethyl-1,3-thiazole is sourced from PubChem (CID 135250806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).