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;(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)boronic acid;2-[3-[3-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;iodide

C127H92B2BrCl2IN9O4- — CID 160796962

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;(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)boronic acid;2-[3-[3-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;iodide

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;(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)boronic acid;2-[3-[3-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;iodide (PubChem CID 160796962) has the molecular formula C127H92B2BrCl2IN9O4- and a molecular weight of 2107.53 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;(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)boronic acid;2-[3-[3-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;iodide.

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;(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)boronic acid;2-[3-[3-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;iodide
• PubChem CID: 160796962
• Molecular Formula: C127H92B2BrCl2IN9O4-
• Molecular Weight: 2107.53 g/mol
• Exact Mass: 2104.51
• 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;(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)boronic acid;2-[3-[3-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;iodide
• SMILES: Brc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)c2ccc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc2-c2c1c1ccccc1c1ccccc21.CC1(C)c2ccc(B(O)O)cc2-c2c1c1ccccc1c1ccccc21.Clc1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.OB(O)c1cccc(Cl)c1.[I-]
• InChI: InChI=1S/C50H35N3.C27H18ClN3.C23H19BO2.C21H14BrN3.C6H6BClO2.HI/c1-50(2)44-28-27-37(31-43(44)45-41-25-11-9-23-39(41)40-24-10-12-26-42(40)46(45)50)35-20-13-19-34(29-35)36-21-14-22-38(30-36)49-52-47(32-15-5-3-6-16-32)51-48(53-49)33-17-7-4-8-18-33;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;1-23(2)20-12-11-14(24(25)26)13-19(20)21-17-9-5-3-7-15(17)16-8-4-6-10-18(16)22(21)23;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;/h3-31H,1-2H3;1-18H;3-13,25-26H,1-2H3;1-14H;1-4,9-10H;1H/p-1
• InChIKey: OZKXYJZJRYYVIU-UHFFFAOYSA-M
• XLogP: 26.65
• TPSA: 196.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2107.53
LogP ≤ 5	26.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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;(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)boronic acid;2-[3-[3-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;iodide?

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;(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)boronic acid;2-[3-[3-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;iodide (CID 160796962) 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;(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)boronic acid;2-[3-[3-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;iodide.

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;(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)boronic acid;2-[3-[3-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;iodide?

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;(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)boronic acid;2-[3-[3-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;iodide is Brc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)c2ccc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc2-c2c1c1ccccc1c1ccccc21.CC1(C)c2ccc(B(O)O)cc2-c2c1c1ccccc1c1ccccc21.Clc1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.OB(O)c1cccc(Cl)c1.[I-].

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;(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)boronic acid;2-[3-[3-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;iodide?

The InChIKey is OZKXYJZJRYYVIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C50H35N3.C27H18ClN3.C23H19BO2.C21H14BrN3.C6H6BClO2.HI/c1-50(2)44-28-27-37(31-43(44)45-41-25-11-9-23-39(41)40-24-10-12-26-42(40)46(45)50)35-20-13-19-34(29-35)36-21-14-22-38(30-36)49-52-47(32-15-5-3-6-16-32)51-48(53-49)33-17-7-4-8-18-33;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;1-23(2)20-12-11-14(24(25)26)13-19(20)21-17-9-5-3-7-15(17)16-8-4-6-10-18(16)22(21)23;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;/h3-31H,1-2H3;1-18H;3-13,25-26H,1-2H3;1-14H;1-4,9-10H;1H/p-1.

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;(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)boronic acid;2-[3-[3-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;iodide?

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;(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)boronic acid;2-[3-[3-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;iodide has a molecular weight of 2107.53 g/mol, XLogP of 26.65, 14 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;(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)boronic acid;2-[3-[3-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;iodide is sourced from PubChem (CID 160796962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).