2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-bromo-2,3,5,6-tetrafluorobenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;molecular hydrogen

C83H56BBr2F8N11O2 — CID 157202654

About 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-bromo-2,3,5,6-tetrafluorobenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;molecular hydrogen

2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-bromo-2,3,5,6-tetrafluorobenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;molecular hydrogen (PubChem CID 157202654) has the molecular formula C83H56BBr2F8N11O2 and a molecular weight of 1562.04 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-bromo-2,3,5,6-tetrafluorobenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;molecular hydrogen.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-bromo-2,3,5,6-tetrafluorobenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;molecular hydrogen
• PubChem CID: 157202654
• Molecular Formula: C83H56BBr2F8N11O2
• Molecular Weight: 1562.04 g/mol
• Exact Mass: 1559.30
• IUPAC Name: 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-bromo-2,3,5,6-tetrafluorobenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;molecular hydrogen
• SMILES: Brc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.N#Cc1c(F)c(F)c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c(F)c1F.N#Cc1c(F)c(F)c(Br)c(F)c1F.[H][H]
• InChI: InChI=1S/C28H14F4N4.C27H26BN3O2.C21H14BrN3.C7BrF4N.H2/c29-22-20(15-33)23(30)25(32)21(24(22)31)16-11-13-19(14-12-16)28-35-26(17-7-3-1-4-8-17)34-27(36-28)18-9-5-2-6-10-18;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;22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16;8-3-6(11)4(9)2(1-13)5(10)7(3)12;/h1-14H;5-18H,1-4H3;1-14H;;1H
• InChIKey: AQZCMKDDRNYDOY-UHFFFAOYSA-N
• XLogP: 20.90
• TPSA: 182.05 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1562.04
LogP ≤ 5	20.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-bromo-2,3,5,6-tetrafluorobenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;molecular hydrogen?

The IUPAC name of 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-bromo-2,3,5,6-tetrafluorobenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;molecular hydrogen (CID 157202654) is 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-bromo-2,3,5,6-tetrafluorobenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;molecular hydrogen.

What is the SMILES notation for 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-bromo-2,3,5,6-tetrafluorobenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;molecular hydrogen?

The canonical SMILES for 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-bromo-2,3,5,6-tetrafluorobenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;molecular hydrogen is Brc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)OC1(C)C.N#Cc1c(F)c(F)c(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c(F)c1F.N#Cc1c(F)c(F)c(Br)c(F)c1F.[H][H].

What is the InChIKey of 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-bromo-2,3,5,6-tetrafluorobenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;molecular hydrogen?

The InChIKey is AQZCMKDDRNYDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14F4N4.C27H26BN3O2.C21H14BrN3.C7BrF4N.H2/c29-22-20(15-33)23(30)25(32)21(24(22)31)16-11-13-19(14-12-16)28-35-26(17-7-3-1-4-8-17)34-27(36-28)18-9-5-2-6-10-18;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;22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16;8-3-6(11)4(9)2(1-13)5(10)7(3)12;/h1-14H;5-18H,1-4H3;1-14H;;1H.

What are the key properties of 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-bromo-2,3,5,6-tetrafluorobenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;molecular hydrogen?

2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-bromo-2,3,5,6-tetrafluorobenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;molecular hydrogen has a molecular weight of 1562.04 g/mol, XLogP of 20.90, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-bromo-2,3,5,6-tetrafluorobenzonitrile;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;molecular hydrogen is sourced from PubChem (CID 157202654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).