2-[4-(4-bromonaphthalen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;1,4-dibromonaphthalene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline

C111H79BBr3N11O2 — CID 163836148

About 2-[4-(4-bromonaphthalen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;1,4-dibromonaphthalene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline

2-[4-(4-bromonaphthalen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;1,4-dibromonaphthalene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 163836148) has the molecular formula C111H79BBr3N11O2 and a molecular weight of 1849.45 g/mol. Its IUPAC name is 2-[4-(4-bromonaphthalen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;1,4-dibromonaphthalene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-(4-bromonaphthalen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;1,4-dibromonaphthalene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 163836148
• Molecular Formula: C111H79BBr3N11O2
• Molecular Weight: 1849.45 g/mol
• Exact Mass: 1845.41
• IUPAC Name: 2-[4-(4-bromonaphthalen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;1,4-dibromonaphthalene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: Brc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c2ccccc12.Brc1ccc(Br)c2ccccc12.CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5cnc6c(ccc7cccnc76)c5)c5ccccc45)cc3)n2)cc1
• InChI: InChI=1S/C43H27N5.C31H20BrN3.C27H26BN3O2.C10H6Br2/c1-3-10-30(11-4-1)41-46-42(31-12-5-2-6-13-31)48-43(47-41)32-20-17-28(18-21-32)35-23-24-36(38-16-8-7-15-37(35)38)34-26-33-22-19-29-14-9-25-44-39(29)40(33)45-27-34;32-28-20-19-25(26-13-7-8-14-27(26)28)21-15-17-24(18-16-21)31-34-29(22-9-3-1-4-10-22)33-30(35-31)23-11-5-2-6-12-23;1-26(2)27(3,4)33-28(32-26)22-17-15-21(16-18-22)25-30-23(19-11-7-5-8-12-19)29-24(31-25)20-13-9-6-10-14-20;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-27H;1-20H;5-18H,1-4H3;1-6H
• InChIKey: OHXLZWXXVSUJJE-UHFFFAOYSA-N
• XLogP: 28.45
• TPSA: 160.25 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1849.45
LogP ≤ 5	28.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromonaphthalen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;1,4-dibromonaphthalene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[4-(4-bromonaphthalen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;1,4-dibromonaphthalene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 163836148) is 2-[4-(4-bromonaphthalen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;1,4-dibromonaphthalene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[4-(4-bromonaphthalen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;1,4-dibromonaphthalene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[4-(4-bromonaphthalen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;1,4-dibromonaphthalene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is Brc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c2ccccc12.Brc1ccc(Br)c2ccccc12.CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5cnc6c(ccc7cccnc76)c5)c5ccccc45)cc3)n2)cc1.

What is the InChIKey of 2-[4-(4-bromonaphthalen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;1,4-dibromonaphthalene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is OHXLZWXXVSUJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N5.C31H20BrN3.C27H26BN3O2.C10H6Br2/c1-3-10-30(11-4-1)41-46-42(31-12-5-2-6-13-31)48-43(47-41)32-20-17-28(18-21-32)35-23-24-36(38-16-8-7-15-37(35)38)34-26-33-22-19-29-14-9-25-44-39(29)40(33)45-27-34;32-28-20-19-25(26-13-7-8-14-27(26)28)21-15-17-24(18-16-21)31-34-29(22-9-3-1-4-10-22)33-30(35-31)23-11-5-2-6-12-23;1-26(2)27(3,4)33-28(32-26)22-17-15-21(16-18-22)25-30-23(19-11-7-5-8-12-19)29-24(31-25)20-13-9-6-10-14-20;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-27H;1-20H;5-18H,1-4H3;1-6H.

What are the key properties of 2-[4-(4-bromonaphthalen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;1,4-dibromonaphthalene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline?

2-[4-(4-bromonaphthalen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;1,4-dibromonaphthalene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 1849.45 g/mol, XLogP of 28.45, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-bromonaphthalen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;1,4-dibromonaphthalene;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 163836148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).