2-[2-[2-(2,5-dibromophenyl)ethyl]-5-phenylphenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine

C47H33Br2N3 — CID 67982869

IUPAC2-[2-[2-(2,5-dibromophenyl)ethyl]-5-phenylphenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
SMILESBrc1ccc(Br)c(CCc2ccc(-c3ccccc3)cc2-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3cccc(-c4ccccc4)c3)n2)c1
InChIInChI=1S/C47H33Br2N3/c48-42-26-27-44(49)39(30-42)25-23-35-22-24-38(34-16-8-3-9-17-34)31-43(35)47-51-45(40-20-10-18-36(28-40)32-12-4-1-5-13-32)50-46(52-47)41-21-11-19-37(29-41)33-14-6-2-7-15-33/h1-22,24,26-31H,23,25H2
InChIKeyOIXNAJGNUBSFOT-UHFFFAOYSA-N
MW799.61 g/mol
LogP13.18
Rot. Bonds9

About 2-[2-[2-(2,5-dibromophenyl)ethyl]-5-phenylphenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine

2-[2-[2-(2,5-dibromophenyl)ethyl]-5-phenylphenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine (PubChem CID 67982869) has the molecular formula C47H33Br2N3 and a molecular weight of 799.61 g/mol. Its IUPAC name is 2-[2-[2-(2,5-dibromophenyl)ethyl]-5-phenylphenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[2-[2-(2,5-dibromophenyl)ethyl]-5-phenylphenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
PubChem CID67982869
Molecular FormulaC47H33Br2N3
Molecular Weight799.61 g/mol
Exact Mass797.10
IUPAC Name2-[2-[2-(2,5-dibromophenyl)ethyl]-5-phenylphenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
SMILESBrc1ccc(Br)c(CCc2ccc(-c3ccccc3)cc2-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3cccc(-c4ccccc4)c3)n2)c1
InChIInChI=1S/C47H33Br2N3/c48-42-26-27-44(49)39(30-42)25-23-35-22-24-38(34-16-8-3-9-17-34)31-43(35)47-51-45(40-20-10-18-36(28-40)32-12-4-1-5-13-32)50-46(52-47)41-21-11-19-37(29-41)33-14-6-2-7-15-33/h1-22,24,26-31H,23,25H2
InChIKeyOIXNAJGNUBSFOT-UHFFFAOYSA-N
XLogP13.18
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.61
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,5-dibromophenyl)ethyl]-5-phenylphenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[2-[2-(2,5-dibromophenyl)ethyl]-5-phenylphenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine (CID 67982869) is 2-[2-[2-(2,5-dibromophenyl)ethyl]-5-phenylphenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[2-[2-(2,5-dibromophenyl)ethyl]-5-phenylphenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[2-[2-(2,5-dibromophenyl)ethyl]-5-phenylphenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine is Brc1ccc(Br)c(CCc2ccc(-c3ccccc3)cc2-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3cccc(-c4ccccc4)c3)n2)c1.
What is the InChIKey of 2-[2-[2-(2,5-dibromophenyl)ethyl]-5-phenylphenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is OIXNAJGNUBSFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33Br2N3/c48-42-26-27-44(49)39(30-42)25-23-35-22-24-38(34-16-8-3-9-17-34)31-43(35)47-51-45(40-20-10-18-36(28-40)32-12-4-1-5-13-32)50-46(52-47)41-21-11-19-37(29-41)33-14-6-2-7-15-33/h1-22,24,26-31H,23,25H2.
What are the key properties of 2-[2-[2-(2,5-dibromophenyl)ethyl]-5-phenylphenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
2-[2-[2-(2,5-dibromophenyl)ethyl]-5-phenylphenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 799.61 g/mol, XLogP of 13.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,5-dibromophenyl)ethyl]-5-phenylphenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 67982869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).