2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane

C133H100B2BrCl2N9O4 — CID 158140411

About 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane

2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane (PubChem CID 158140411) has the molecular formula C133H100B2BrCl2N9O4 and a molecular weight of 2060.76 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane
• PubChem CID: 158140411
• Molecular Formula: C133H100B2BrCl2N9O4
• Molecular Weight: 2060.76 g/mol
• Exact Mass: 2057.66
• IUPAC Name: 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane
• SMILES: Brc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.C.C.Clc1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.OB(O)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.OB(O)c1cccc(Cl)c1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)c4)c3)n2)cc1
• InChI: InChI=1S/C52H35N3.C27H18ClN3.C25H19BO2.C21H14BrN3.C6H6BClO2.2CH4/c1-5-17-36(18-6-1)49-53-50(37-19-7-2-8-20-37)55-51(54-49)42-24-16-23-40(34-42)38-21-15-22-39(33-38)41-31-32-46-45-29-13-14-30-47(45)52(48(46)35-41,43-25-9-3-10-26-43)44-27-11-4-12-28-44;28-24-16-8-14-22(18-24)21-13-7-15-23(17-21)27-30-25(19-9-3-1-4-10-19)29-26(31-27)20-11-5-2-6-12-20;27-26(28)20-15-16-22-21-13-7-8-14-23(21)25(24(22)17-20,18-9-3-1-4-10-18)19-11-5-2-6-12-19;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;8-6-3-1-2-5(4-6)7(9)10;;/h1-35H;1-18H;1-17,27-28H;1-14H;1-4,9-10H;2*1H4
• InChIKey: FTWDBSALUKKSEG-UHFFFAOYSA-N
• XLogP: 30.42
• TPSA: 196.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2060.76
LogP ≤ 5	30.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane?

The IUPAC name of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane (CID 158140411) is 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane.

What is the SMILES notation for 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane?

The canonical SMILES for 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane is Brc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.C.C.Clc1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.OB(O)c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.OB(O)c1cccc(Cl)c1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)c4)c3)n2)cc1.

What is the InChIKey of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane?

The InChIKey is FTWDBSALUKKSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3.C27H18ClN3.C25H19BO2.C21H14BrN3.C6H6BClO2.2CH4/c1-5-17-36(18-6-1)49-53-50(37-19-7-2-8-20-37)55-51(54-49)42-24-16-23-40(34-42)38-21-15-22-39(33-38)41-31-32-46-45-29-13-14-30-47(45)52(48(46)35-41,43-25-9-3-10-26-43)44-27-11-4-12-28-44;28-24-16-8-14-22(18-24)21-13-7-15-23(17-21)27-30-25(19-9-3-1-4-10-19)29-26(31-27)20-11-5-2-6-12-20;27-26(28)20-15-16-22-21-13-7-8-14-23(21)25(24(22)17-20,18-9-3-1-4-10-18)19-11-5-2-6-12-19;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;8-6-3-1-2-5(4-6)7(9)10;;/h1-35H;1-18H;1-17,27-28H;1-14H;1-4,9-10H;2*1H4.

What are the key properties of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane?

2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane has a molecular weight of 2060.76 g/mol, XLogP of 30.42, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;(9,9-diphenylfluoren-2-yl)boronic acid;2-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane is sourced from PubChem (CID 158140411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).