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

C39H26BrN3 — CID 67336757

IUPAC2-[4-(4-bromophenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESBrc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
InChIInChI=1S/C39H26BrN3/c40-36-25-23-32(24-26-36)31-15-21-35(22-16-31)39-42-37(33-17-11-29(12-18-33)27-7-3-1-4-8-27)41-38(43-39)34-19-13-30(14-20-34)28-9-5-2-6-10-28/h1-26H
InChIKeyMRALXHFYGWXBRG-UHFFFAOYSA-N
MW616.56 g/mol
LogP10.64
Rot. Bonds6

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

2-[4-(4-bromophenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 67336757) has the molecular formula C39H26BrN3 and a molecular weight of 616.56 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
PubChem CID67336757
Molecular FormulaC39H26BrN3
Molecular Weight616.56 g/mol
Exact Mass615.13
IUPAC Name2-[4-(4-bromophenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESBrc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
InChIInChI=1S/C39H26BrN3/c40-36-25-23-32(24-26-36)31-15-21-35(22-16-31)39-42-37(33-17-11-29(12-18-33)27-7-3-1-4-8-27)41-38(43-39)34-19-13-30(14-20-34)28-9-5-2-6-10-28/h1-26H
InChIKeyMRALXHFYGWXBRG-UHFFFAOYSA-N
XLogP10.64
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.56
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[4-(4-bromophenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 67336757) is 2-[4-(4-bromophenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(4-bromophenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(4-bromophenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is Brc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1.
What is the InChIKey of 2-[4-(4-bromophenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is MRALXHFYGWXBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26BrN3/c40-36-25-23-32(24-26-36)31-15-21-35(22-16-31)39-42-37(33-17-11-29(12-18-33)27-7-3-1-4-8-27)41-38(43-39)34-19-13-30(14-20-34)28-9-5-2-6-10-28/h1-26H.
What are the key properties of 2-[4-(4-bromophenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
2-[4-(4-bromophenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 616.56 g/mol, XLogP of 10.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 67336757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).