2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-methylphenyl)-1,3,5-triazine

C38H31Br2N3 — CID 126493497

IUPAC2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-methylphenyl)-1,3,5-triazine
SMILESCc1ccc(-c2nc(-c3ccc(-c4c(C)cc(Br)cc4C)cc3)nc(-c3ccc(-c4c(C)cc(Br)cc4C)cc3)n2)cc1
InChIInChI=1S/C38H31Br2N3/c1-22-6-8-29(9-7-22)36-41-37(30-14-10-27(11-15-30)34-23(2)18-32(39)19-24(34)3)43-38(42-36)31-16-12-28(13-17-31)35-25(4)20-33(40)21-26(35)5/h6-21H,1-5H3
InChIKeyMOFYNZCRQAGUGN-UHFFFAOYSA-N
MW689.50 g/mol
LogP11.27
Rot. Bonds5

About 2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-methylphenyl)-1,3,5-triazine

2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-methylphenyl)-1,3,5-triazine (PubChem CID 126493497) has the molecular formula C38H31Br2N3 and a molecular weight of 689.50 g/mol. Its IUPAC name is 2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-methylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-methylphenyl)-1,3,5-triazine
PubChem CID126493497
Molecular FormulaC38H31Br2N3
Molecular Weight689.50 g/mol
Exact Mass687.09
IUPAC Name2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-methylphenyl)-1,3,5-triazine
SMILESCc1ccc(-c2nc(-c3ccc(-c4c(C)cc(Br)cc4C)cc3)nc(-c3ccc(-c4c(C)cc(Br)cc4C)cc3)n2)cc1
InChIInChI=1S/C38H31Br2N3/c1-22-6-8-29(9-7-22)36-41-37(30-14-10-27(11-15-30)34-23(2)18-32(39)19-24(34)3)43-38(42-36)31-16-12-28(13-17-31)35-25(4)20-33(40)21-26(35)5/h6-21H,1-5H3
InChIKeyMOFYNZCRQAGUGN-UHFFFAOYSA-N
XLogP11.27
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.50
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-methylphenyl)-1,3,5-triazine?
The IUPAC name of 2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-methylphenyl)-1,3,5-triazine (CID 126493497) is 2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-methylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-methylphenyl)-1,3,5-triazine?
The canonical SMILES for 2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-methylphenyl)-1,3,5-triazine is Cc1ccc(-c2nc(-c3ccc(-c4c(C)cc(Br)cc4C)cc3)nc(-c3ccc(-c4c(C)cc(Br)cc4C)cc3)n2)cc1.
What is the InChIKey of 2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-methylphenyl)-1,3,5-triazine?
The InChIKey is MOFYNZCRQAGUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31Br2N3/c1-22-6-8-29(9-7-22)36-41-37(30-14-10-27(11-15-30)34-23(2)18-32(39)19-24(34)3)43-38(42-36)31-16-12-28(13-17-31)35-25(4)20-33(40)21-26(35)5/h6-21H,1-5H3.
What are the key properties of 2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-methylphenyl)-1,3,5-triazine?
2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-methylphenyl)-1,3,5-triazine has a molecular weight of 689.50 g/mol, XLogP of 11.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-methylphenyl)-1,3,5-triazine is sourced from PubChem (CID 126493497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).