2-[[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3,5-dimethylphenyl)-1,3,5-triazine

C39H38N6 — CID 58299191

IUPAC2-[[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3,5-dimethylphenyl)-1,3,5-triazine
SMILESCc1cc(C)cc(-c2nc(Cc3nc(-c4cc(C)cc(C)c4)nc(-c4cc(C)cc(C)c4)n3)nc(-c3cc(C)cc(C)c3)n2)c1
InChIInChI=1S/C39H38N6/c1-22-9-23(2)14-30(13-22)36-40-34(41-37(44-36)31-15-24(3)10-25(4)16-31)21-35-42-38(32-17-26(5)11-27(6)18-32)45-39(43-35)33-19-28(7)12-29(8)20-33/h9-20H,21H2,1-8H3
InChIKeyLZMUPWGSXXDDAK-UHFFFAOYSA-N
MW590.78 g/mol
LogP8.78
Rot. Bonds6

About 2-[[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3,5-dimethylphenyl)-1,3,5-triazine

2-[[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3,5-dimethylphenyl)-1,3,5-triazine (PubChem CID 58299191) has the molecular formula C39H38N6 and a molecular weight of 590.78 g/mol. Its IUPAC name is 2-[[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3,5-dimethylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3,5-dimethylphenyl)-1,3,5-triazine
PubChem CID58299191
Molecular FormulaC39H38N6
Molecular Weight590.78 g/mol
Exact Mass590.32
IUPAC Name2-[[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3,5-dimethylphenyl)-1,3,5-triazine
SMILESCc1cc(C)cc(-c2nc(Cc3nc(-c4cc(C)cc(C)c4)nc(-c4cc(C)cc(C)c4)n3)nc(-c3cc(C)cc(C)c3)n2)c1
InChIInChI=1S/C39H38N6/c1-22-9-23(2)14-30(13-22)36-40-34(41-37(44-36)31-15-24(3)10-25(4)16-31)21-35-42-38(32-17-26(5)11-27(6)18-32)45-39(43-35)33-19-28(7)12-29(8)20-33/h9-20H,21H2,1-8H3
InChIKeyLZMUPWGSXXDDAK-UHFFFAOYSA-N
XLogP8.78
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.78
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3,5-dimethylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3,5-dimethylphenyl)-1,3,5-triazine (CID 58299191) is 2-[[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3,5-dimethylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3,5-dimethylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3,5-dimethylphenyl)-1,3,5-triazine is Cc1cc(C)cc(-c2nc(Cc3nc(-c4cc(C)cc(C)c4)nc(-c4cc(C)cc(C)c4)n3)nc(-c3cc(C)cc(C)c3)n2)c1.
What is the InChIKey of 2-[[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3,5-dimethylphenyl)-1,3,5-triazine?
The InChIKey is LZMUPWGSXXDDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6/c1-22-9-23(2)14-30(13-22)36-40-34(41-37(44-36)31-15-24(3)10-25(4)16-31)21-35-42-38(32-17-26(5)11-27(6)18-32)45-39(43-35)33-19-28(7)12-29(8)20-33/h9-20H,21H2,1-8H3.
What are the key properties of 2-[[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3,5-dimethylphenyl)-1,3,5-triazine?
2-[[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3,5-dimethylphenyl)-1,3,5-triazine has a molecular weight of 590.78 g/mol, XLogP of 8.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]methyl]-4,6-bis(3,5-dimethylphenyl)-1,3,5-triazine is sourced from PubChem (CID 58299191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).