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

C57H69Br2N3 — CID 59147607

IUPAC2-[3,5-bis(3,5-dihexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine
SMILESCCCCCCc1cc(CCCCCC)cc(-c2cc(-c3cc(CCCCCC)cc(CCCCCC)c3)cc(-c3nc(-c4ccc(Br)cc4)nc(-c4ccc(Br)cc4)n3)c2)c1
InChIInChI=1S/C57H69Br2N3/c1-5-9-13-17-21-42-33-43(22-18-14-10-6-2)36-48(35-42)50-39-51(49-37-44(23-19-15-11-7-3)34-45(38-49)24-20-16-12-8-4)41-52(40-50)57-61-55(46-25-29-53(58)30-26-46)60-56(62-57)47-27-31-54(59)32-28-47/h25-41H,5-24H2,1-4H3
InChIKeyGYZZTDBQCIQCKY-UHFFFAOYSA-N
MW956.01 g/mol
LogP18.22
Rot. Bonds25

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

2-[3,5-bis(3,5-dihexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine (PubChem CID 59147607) has the molecular formula C57H69Br2N3 and a molecular weight of 956.01 g/mol. Its IUPAC name is 2-[3,5-bis(3,5-dihexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3,5-bis(3,5-dihexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine
PubChem CID59147607
Molecular FormulaC57H69Br2N3
Molecular Weight956.01 g/mol
Exact Mass953.39
IUPAC Name2-[3,5-bis(3,5-dihexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine
SMILESCCCCCCc1cc(CCCCCC)cc(-c2cc(-c3cc(CCCCCC)cc(CCCCCC)c3)cc(-c3nc(-c4ccc(Br)cc4)nc(-c4ccc(Br)cc4)n3)c2)c1
InChIInChI=1S/C57H69Br2N3/c1-5-9-13-17-21-42-33-43(22-18-14-10-6-2)36-48(35-42)50-39-51(49-37-44(23-19-15-11-7-3)34-45(38-49)24-20-16-12-8-4)41-52(40-50)57-61-55(46-25-29-53(58)30-26-46)60-56(62-57)47-27-31-54(59)32-28-47/h25-41H,5-24H2,1-4H3
InChIKeyGYZZTDBQCIQCKY-UHFFFAOYSA-N
XLogP18.22
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.01
LogP ≤ 518.22
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-[3,5-bis(3,5-dihexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine?
The IUPAC name of 2-[3,5-bis(3,5-dihexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine (CID 59147607) is 2-[3,5-bis(3,5-dihexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[3,5-bis(3,5-dihexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3,5-bis(3,5-dihexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine is CCCCCCc1cc(CCCCCC)cc(-c2cc(-c3cc(CCCCCC)cc(CCCCCC)c3)cc(-c3nc(-c4ccc(Br)cc4)nc(-c4ccc(Br)cc4)n3)c2)c1.
What is the InChIKey of 2-[3,5-bis(3,5-dihexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine?
The InChIKey is GYZZTDBQCIQCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H69Br2N3/c1-5-9-13-17-21-42-33-43(22-18-14-10-6-2)36-48(35-42)50-39-51(49-37-44(23-19-15-11-7-3)34-45(38-49)24-20-16-12-8-4)41-52(40-50)57-61-55(46-25-29-53(58)30-26-46)60-56(62-57)47-27-31-54(59)32-28-47/h25-41H,5-24H2,1-4H3.
What are the key properties of 2-[3,5-bis(3,5-dihexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine?
2-[3,5-bis(3,5-dihexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine has a molecular weight of 956.01 g/mol, XLogP of 18.22, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(3,5-dihexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine is sourced from PubChem (CID 59147607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).