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

C49H53Br2N3 — CID 118119433

IUPAC2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-dodecylphenyl)-1,3,5-triazine
SMILESCCCCCCCCCCCCc1ccc(-c2nc(-c3ccc(-c4c(C)cc(Br)cc4C)cc3)nc(-c3ccc(-c4c(C)cc(Br)cc4C)cc3)n2)cc1
InChIInChI=1S/C49H53Br2N3/c1-6-7-8-9-10-11-12-13-14-15-16-37-17-19-40(20-18-37)47-52-48(41-25-21-38(22-26-41)45-33(2)29-43(50)30-34(45)3)54-49(53-47)42-27-23-39(24-28-42)46-35(4)31-44(51)32-36(46)5/h17-32H,6-16H2,1-5H3
InChIKeyZEKONONBGQKFEI-UHFFFAOYSA-N
MW843.79 g/mol
LogP15.43
Rot. Bonds16

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

2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-dodecylphenyl)-1,3,5-triazine (PubChem CID 118119433) has the molecular formula C49H53Br2N3 and a molecular weight of 843.79 g/mol. Its IUPAC name is 2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-dodecylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-dodecylphenyl)-1,3,5-triazine
PubChem CID118119433
Molecular FormulaC49H53Br2N3
Molecular Weight843.79 g/mol
Exact Mass841.26
IUPAC Name2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-dodecylphenyl)-1,3,5-triazine
SMILESCCCCCCCCCCCCc1ccc(-c2nc(-c3ccc(-c4c(C)cc(Br)cc4C)cc3)nc(-c3ccc(-c4c(C)cc(Br)cc4C)cc3)n2)cc1
InChIInChI=1S/C49H53Br2N3/c1-6-7-8-9-10-11-12-13-14-15-16-37-17-19-40(20-18-37)47-52-48(41-25-21-38(22-26-41)45-33(2)29-43(50)30-34(45)3)54-49(53-47)42-27-23-39(24-28-42)46-35(4)31-44(51)32-36(46)5/h17-32H,6-16H2,1-5H3
InChIKeyZEKONONBGQKFEI-UHFFFAOYSA-N
XLogP15.43
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.79
LogP ≤ 515.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-dodecylphenyl)-1,3,5-triazine?
The IUPAC name of 2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-dodecylphenyl)-1,3,5-triazine (CID 118119433) is 2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-dodecylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-dodecylphenyl)-1,3,5-triazine?
The canonical SMILES for 2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-dodecylphenyl)-1,3,5-triazine is CCCCCCCCCCCCc1ccc(-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-dodecylphenyl)-1,3,5-triazine?
The InChIKey is ZEKONONBGQKFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53Br2N3/c1-6-7-8-9-10-11-12-13-14-15-16-37-17-19-40(20-18-37)47-52-48(41-25-21-38(22-26-41)45-33(2)29-43(50)30-34(45)3)54-49(53-47)42-27-23-39(24-28-42)46-35(4)31-44(51)32-36(46)5/h17-32H,6-16H2,1-5H3.
What are the key properties of 2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-dodecylphenyl)-1,3,5-triazine?
2,4-bis[4-(4-bromo-2,6-dimethylphenyl)phenyl]-6-(4-dodecylphenyl)-1,3,5-triazine has a molecular weight of 843.79 g/mol, XLogP of 15.43, 16 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-dodecylphenyl)-1,3,5-triazine is sourced from PubChem (CID 118119433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).