2,4-bis(4-bromophenyl)-6-(3,5-dihexylphenyl)-1,3,5-triazine

C33H37Br2N3 — CID 59147606

IUPAC2,4-bis(4-bromophenyl)-6-(3,5-dihexylphenyl)-1,3,5-triazine
SMILESCCCCCCc1cc(CCCCCC)cc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc(Br)cc3)n2)c1
InChIInChI=1S/C33H37Br2N3/c1-3-5-7-9-11-24-21-25(12-10-8-6-4-2)23-28(22-24)33-37-31(26-13-17-29(34)18-14-26)36-32(38-33)27-15-19-30(35)20-16-27/h13-23H,3-12H2,1-2H3
InChIKeyCZLBBYDUPALJFI-UHFFFAOYSA-N
MW635.49 g/mol
LogP10.64
Rot. Bonds13

About 2,4-bis(4-bromophenyl)-6-(3,5-dihexylphenyl)-1,3,5-triazine

2,4-bis(4-bromophenyl)-6-(3,5-dihexylphenyl)-1,3,5-triazine (PubChem CID 59147606) has the molecular formula C33H37Br2N3 and a molecular weight of 635.49 g/mol. Its IUPAC name is 2,4-bis(4-bromophenyl)-6-(3,5-dihexylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(4-bromophenyl)-6-(3,5-dihexylphenyl)-1,3,5-triazine
PubChem CID59147606
Molecular FormulaC33H37Br2N3
Molecular Weight635.49 g/mol
Exact Mass633.14
IUPAC Name2,4-bis(4-bromophenyl)-6-(3,5-dihexylphenyl)-1,3,5-triazine
SMILESCCCCCCc1cc(CCCCCC)cc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc(Br)cc3)n2)c1
InChIInChI=1S/C33H37Br2N3/c1-3-5-7-9-11-24-21-25(12-10-8-6-4-2)23-28(22-24)33-37-31(26-13-17-29(34)18-14-26)36-32(38-33)27-15-19-30(35)20-16-27/h13-23H,3-12H2,1-2H3
InChIKeyCZLBBYDUPALJFI-UHFFFAOYSA-N
XLogP10.64
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.49
LogP ≤ 510.64
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-bromophenyl)-6-(3,5-dihexylphenyl)-1,3,5-triazine?
The IUPAC name of 2,4-bis(4-bromophenyl)-6-(3,5-dihexylphenyl)-1,3,5-triazine (CID 59147606) is 2,4-bis(4-bromophenyl)-6-(3,5-dihexylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(4-bromophenyl)-6-(3,5-dihexylphenyl)-1,3,5-triazine?
The canonical SMILES for 2,4-bis(4-bromophenyl)-6-(3,5-dihexylphenyl)-1,3,5-triazine is CCCCCCc1cc(CCCCCC)cc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc(Br)cc3)n2)c1.
What is the InChIKey of 2,4-bis(4-bromophenyl)-6-(3,5-dihexylphenyl)-1,3,5-triazine?
The InChIKey is CZLBBYDUPALJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Br2N3/c1-3-5-7-9-11-24-21-25(12-10-8-6-4-2)23-28(22-24)33-37-31(26-13-17-29(34)18-14-26)36-32(38-33)27-15-19-30(35)20-16-27/h13-23H,3-12H2,1-2H3.
What are the key properties of 2,4-bis(4-bromophenyl)-6-(3,5-dihexylphenyl)-1,3,5-triazine?
2,4-bis(4-bromophenyl)-6-(3,5-dihexylphenyl)-1,3,5-triazine has a molecular weight of 635.49 g/mol, XLogP of 10.64, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-bromophenyl)-6-(3,5-dihexylphenyl)-1,3,5-triazine is sourced from PubChem (CID 59147606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).