2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(2,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C96H70BBrN6O2S2 — CID 159841158

About 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(2,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(2,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 159841158) has the molecular formula C96H70BBrN6O2S2 and a molecular weight of 1494.51 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(2,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(2,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 159841158
• Molecular Formula: C96H70BBrN6O2S2
• Molecular Weight: 1494.51 g/mol
• Exact Mass: 1492.43
• IUPAC Name: 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(2,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: Brc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2cc(-c3ccccc3)cc3c2sc2ccc(-c4ccccc4)cc23)OC1(C)C.c1ccc(-c2ccc3sc4c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc(-c5ccccc5)cc4c3c2)cc1
• InChI: InChI=1S/C45H29N3S.C30H27BO2S.C21H14BrN3/c1-5-14-30(15-6-1)34-24-25-41-39(27-34)40-29-37(31-16-7-2-8-17-31)28-38(42(40)49-41)35-22-13-23-36(26-35)45-47-43(32-18-9-3-10-19-32)46-44(48-45)33-20-11-4-12-21-33;1-29(2)30(3,4)33-31(32-29)26-19-23(21-13-9-6-10-14-21)18-25-24-17-22(20-11-7-5-8-12-20)15-16-27(24)34-28(25)26;22-18-13-7-12-17(14-18)21-24-19(15-8-3-1-4-9-15)23-20(25-21)16-10-5-2-6-11-16/h1-29H;5-19H,1-4H3;1-14H
• InChIKey: NORPYORLQFHMSQ-UHFFFAOYSA-N
• XLogP: 25.56
• TPSA: 95.80 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1494.51
LogP ≤ 5	25.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(2,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(2,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 159841158) is 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(2,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(2,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(2,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Brc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)OB(c2cc(-c3ccccc3)cc3c2sc2ccc(-c4ccccc4)cc23)OC1(C)C.c1ccc(-c2ccc3sc4c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc(-c5ccccc5)cc4c3c2)cc1.

What is the InChIKey of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(2,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is NORPYORLQFHMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3S.C30H27BO2S.C21H14BrN3/c1-5-14-30(15-6-1)34-24-25-41-39(27-34)40-29-37(31-16-7-2-8-17-31)28-38(42(40)49-41)35-22-13-23-36(26-35)45-47-43(32-18-9-3-10-19-32)46-44(48-45)33-20-11-4-12-21-33;1-29(2)30(3,4)33-31(32-29)26-19-23(21-13-9-6-10-14-21)18-25-24-17-22(20-11-7-5-8-12-20)15-16-27(24)34-28(25)26;22-18-13-7-12-17(14-18)21-24-19(15-8-3-1-4-9-15)23-20(25-21)16-10-5-2-6-11-16/h1-29H;5-19H,1-4H3;1-14H.

What are the key properties of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(2,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(2,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1494.51 g/mol, XLogP of 25.56, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(2,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159841158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).