2-(4-bromophenyl)-4,6-bis[4-(4-tert-butylphenyl)phenyl]-1,3,5-triazine

C41H38BrN3 — CID 58412087

IUPAC2-(4-bromophenyl)-4,6-bis[4-(4-tert-butylphenyl)phenyl]-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2ccc(-c3nc(-c4ccc(Br)cc4)nc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C41H38BrN3/c1-40(2,3)34-21-15-29(16-22-34)27-7-11-31(12-8-27)37-43-38(45-39(44-37)33-19-25-36(42)26-20-33)32-13-9-28(10-14-32)30-17-23-35(24-18-30)41(4,5)6/h7-26H,1-6H3
InChIKeyVRAMNJRWHZLZHZ-UHFFFAOYSA-N
MW652.68 g/mol
LogP11.56
Rot. Bonds5

About 2-(4-bromophenyl)-4,6-bis[4-(4-tert-butylphenyl)phenyl]-1,3,5-triazine

2-(4-bromophenyl)-4,6-bis[4-(4-tert-butylphenyl)phenyl]-1,3,5-triazine (PubChem CID 58412087) has the molecular formula C41H38BrN3 and a molecular weight of 652.68 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4,6-bis[4-(4-tert-butylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-bromophenyl)-4,6-bis[4-(4-tert-butylphenyl)phenyl]-1,3,5-triazine
PubChem CID58412087
Molecular FormulaC41H38BrN3
Molecular Weight652.68 g/mol
Exact Mass651.22
IUPAC Name2-(4-bromophenyl)-4,6-bis[4-(4-tert-butylphenyl)phenyl]-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2ccc(-c3nc(-c4ccc(Br)cc4)nc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C41H38BrN3/c1-40(2,3)34-21-15-29(16-22-34)27-7-11-31(12-8-27)37-43-38(45-39(44-37)33-19-25-36(42)26-20-33)32-13-9-28(10-14-32)30-17-23-35(24-18-30)41(4,5)6/h7-26H,1-6H3
InChIKeyVRAMNJRWHZLZHZ-UHFFFAOYSA-N
XLogP11.56
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.68
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4,6-bis[4-(4-tert-butylphenyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-(4-bromophenyl)-4,6-bis[4-(4-tert-butylphenyl)phenyl]-1,3,5-triazine (CID 58412087) is 2-(4-bromophenyl)-4,6-bis[4-(4-tert-butylphenyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-(4-bromophenyl)-4,6-bis[4-(4-tert-butylphenyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-(4-bromophenyl)-4,6-bis[4-(4-tert-butylphenyl)phenyl]-1,3,5-triazine is CC(C)(C)c1ccc(-c2ccc(-c3nc(-c4ccc(Br)cc4)nc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)n3)cc2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4,6-bis[4-(4-tert-butylphenyl)phenyl]-1,3,5-triazine?
The InChIKey is VRAMNJRWHZLZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38BrN3/c1-40(2,3)34-21-15-29(16-22-34)27-7-11-31(12-8-27)37-43-38(45-39(44-37)33-19-25-36(42)26-20-33)32-13-9-28(10-14-32)30-17-23-35(24-18-30)41(4,5)6/h7-26H,1-6H3.
What are the key properties of 2-(4-bromophenyl)-4,6-bis[4-(4-tert-butylphenyl)phenyl]-1,3,5-triazine?
2-(4-bromophenyl)-4,6-bis[4-(4-tert-butylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 652.68 g/mol, XLogP of 11.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4,6-bis[4-(4-tert-butylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 58412087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).