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

C45H45Br2N3 — CID 59147596

IUPAC2-[3,5-bis(4-hexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine
SMILESCCCCCCc1ccc(-c2cc(-c3ccc(CCCCCC)cc3)cc(-c3nc(-c4ccc(Br)cc4)nc(-c4ccc(Br)cc4)n3)c2)cc1
InChIInChI=1S/C45H45Br2N3/c1-3-5-7-9-11-32-13-17-34(18-14-32)38-29-39(35-19-15-33(16-20-35)12-10-8-6-4-2)31-40(30-38)45-49-43(36-21-25-41(46)26-22-36)48-44(50-45)37-23-27-42(47)28-24-37/h13-31H,3-12H2,1-2H3
InChIKeyZAZHXWZATVPDPM-UHFFFAOYSA-N
MW787.68 g/mol
LogP13.98
Rot. Bonds15

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

2-[3,5-bis(4-hexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine (PubChem CID 59147596) has the molecular formula C45H45Br2N3 and a molecular weight of 787.68 g/mol. Its IUPAC name is 2-[3,5-bis(4-hexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3,5-bis(4-hexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine
PubChem CID59147596
Molecular FormulaC45H45Br2N3
Molecular Weight787.68 g/mol
Exact Mass785.20
IUPAC Name2-[3,5-bis(4-hexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine
SMILESCCCCCCc1ccc(-c2cc(-c3ccc(CCCCCC)cc3)cc(-c3nc(-c4ccc(Br)cc4)nc(-c4ccc(Br)cc4)n3)c2)cc1
InChIInChI=1S/C45H45Br2N3/c1-3-5-7-9-11-32-13-17-34(18-14-32)38-29-39(35-19-15-33(16-20-35)12-10-8-6-4-2)31-40(30-38)45-49-43(36-21-25-41(46)26-22-36)48-44(50-45)37-23-27-42(47)28-24-37/h13-31H,3-12H2,1-2H3
InChIKeyZAZHXWZATVPDPM-UHFFFAOYSA-N
XLogP13.98
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.68
LogP ≤ 513.98
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(4-hexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine?
The IUPAC name of 2-[3,5-bis(4-hexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine (CID 59147596) is 2-[3,5-bis(4-hexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[3,5-bis(4-hexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3,5-bis(4-hexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine is CCCCCCc1ccc(-c2cc(-c3ccc(CCCCCC)cc3)cc(-c3nc(-c4ccc(Br)cc4)nc(-c4ccc(Br)cc4)n3)c2)cc1.
What is the InChIKey of 2-[3,5-bis(4-hexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine?
The InChIKey is ZAZHXWZATVPDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45Br2N3/c1-3-5-7-9-11-32-13-17-34(18-14-32)38-29-39(35-19-15-33(16-20-35)12-10-8-6-4-2)31-40(30-38)45-49-43(36-21-25-41(46)26-22-36)48-44(50-45)37-23-27-42(47)28-24-37/h13-31H,3-12H2,1-2H3.
What are the key properties of 2-[3,5-bis(4-hexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine?
2-[3,5-bis(4-hexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine has a molecular weight of 787.68 g/mol, XLogP of 13.98, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-hexylphenyl)phenyl]-4,6-bis(4-bromophenyl)-1,3,5-triazine is sourced from PubChem (CID 59147596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).