2-[6-[4-[1-(4-bromophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]phenyl]naphthalen-2-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

C59H48BrN3 — CID 167162626

About 2-[6-[4-[1-(4-bromophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]phenyl]naphthalen-2-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

2-[6-[4-[1-(4-bromophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]phenyl]naphthalen-2-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 167162626) has the molecular formula C59H48BrN3 and a molecular weight of 878.96 g/mol. Its IUPAC name is 2-[6-[4-[1-(4-bromophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]phenyl]naphthalen-2-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[6-[4-[1-(4-bromophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]phenyl]naphthalen-2-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 167162626
• Molecular Formula: C59H48BrN3
• Molecular Weight: 878.96 g/mol
• Exact Mass: 877.30
• IUPAC Name: 2-[6-[4-[1-(4-bromophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]phenyl]naphthalen-2-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
• SMILES: CC1(c2ccc(-c3ccc4cc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)ccc4c3)cc2)CC2CCCC(c3ccc(Br)cc3)(C2)C1
• InChI: InChI=1S/C59H48BrN3/c1-58(37-40-9-8-34-59(38-40,39-58)53-30-32-54(60)33-31-53)52-28-26-45(27-29-52)48-22-23-50-36-51(25-24-49(50)35-48)57-62-55(46-18-14-43(15-19-46)41-10-4-2-5-11-41)61-56(63-57)47-20-16-44(17-21-47)42-12-6-3-7-13-42/h2-7,10-33,35-36,40H,8-9,34,37-39H2,1H3
• InChIKey: PXSPYVQOEXBRML-UHFFFAOYSA-N
• XLogP: 15.97
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.96
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[1-(4-bromophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]phenyl]naphthalen-2-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[6-[4-[1-(4-bromophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]phenyl]naphthalen-2-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 167162626) is 2-[6-[4-[1-(4-bromophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]phenyl]naphthalen-2-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[6-[4-[1-(4-bromophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]phenyl]naphthalen-2-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[6-[4-[1-(4-bromophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]phenyl]naphthalen-2-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is CC1(c2ccc(-c3ccc4cc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)ccc4c3)cc2)CC2CCCC(c3ccc(Br)cc3)(C2)C1.

What is the InChIKey of 2-[6-[4-[1-(4-bromophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]phenyl]naphthalen-2-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is PXSPYVQOEXBRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48BrN3/c1-58(37-40-9-8-34-59(38-40,39-58)53-30-32-54(60)33-31-53)52-28-26-45(27-29-52)48-22-23-50-36-51(25-24-49(50)35-48)57-62-55(46-18-14-43(15-19-46)41-10-4-2-5-11-41)61-56(63-57)47-20-16-44(17-21-47)42-12-6-3-7-13-42/h2-7,10-33,35-36,40H,8-9,34,37-39H2,1H3.

What are the key properties of 2-[6-[4-[1-(4-bromophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]phenyl]naphthalen-2-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?

2-[6-[4-[1-(4-bromophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]phenyl]naphthalen-2-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 878.96 g/mol, XLogP of 15.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[1-(4-bromophenyl)-3-methyl-3-bicyclo[3.3.1]nonanyl]phenyl]naphthalen-2-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167162626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).