2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C102H78BBrN6O2 — CID 158151413

About 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158151413) has the molecular formula C102H78BBrN6O2 and a molecular weight of 1510.50 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 158151413
• Molecular Formula: C102H78BBrN6O2
• Molecular Weight: 1510.50 g/mol
• Exact Mass: 1508.55
• IUPAC Name: 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: Brc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.CC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)ccc4c3cc21.CC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3cc21
• InChI: InChI=1S/C48H33N3.C33H31BO2.C21H14BrN3/c1-48(2)43-20-12-11-19-38(43)42-28-40-36-18-10-9-17-35(36)39-27-34(25-26-37(39)41(40)29-44(42)48)30-21-23-33(24-22-30)47-50-45(31-13-5-3-6-14-31)49-46(51-47)32-15-7-4-8-16-32;1-31(2)29-14-10-9-13-24(29)28-18-26-22-12-8-7-11-21(22)25-17-20(15-16-23(25)27(26)19-30(28)31)34-35-32(3,4)33(5,6)36-34;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/h3-29H,1-2H3;7-19H,1-6H3;1-14H
• InChIKey: FVDSCJNGMJJMND-UHFFFAOYSA-N
• XLogP: 25.69
• TPSA: 95.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1510.50
LogP ≤ 5	25.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158151413) is 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Brc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.CC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)ccc4c3cc21.CC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3cc21.

What is the InChIKey of 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is FVDSCJNGMJJMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3.C33H31BO2.C21H14BrN3/c1-48(2)43-20-12-11-19-38(43)42-28-40-36-18-10-9-17-35(36)39-27-34(25-26-37(39)41(40)29-44(42)48)30-21-23-33(24-22-30)47-50-45(31-13-5-3-6-14-31)49-46(51-47)32-15-7-4-8-16-32;1-31(2)29-14-10-9-13-24(29)28-18-26-22-12-8-7-11-21(22)25-17-20(15-16-23(25)27(26)19-30(28)31)34-35-32(3,4)33(5,6)36-34;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/h3-29H,1-2H3;7-19H,1-6H3;1-14H.

What are the key properties of 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1510.50 g/mol, XLogP of 25.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158151413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).