9-[4-(4-bromophenyl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole;9-[4-carbazol-9-yl-6-[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]-1,3,5-triazin-2-yl]carbazole;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

C126H90BBrN10O2 — CID 158903901

About 9-[4-(4-bromophenyl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole;9-[4-carbazol-9-yl-6-[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]-1,3,5-triazin-2-yl]carbazole;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

9-[4-(4-bromophenyl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole;9-[4-carbazol-9-yl-6-[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]-1,3,5-triazin-2-yl]carbazole;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 158903901) has the molecular formula C126H90BBrN10O2 and a molecular weight of 1866.89 g/mol. Its IUPAC name is 9-[4-(4-bromophenyl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole;9-[4-carbazol-9-yl-6-[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]-1,3,5-triazin-2-yl]carbazole;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: 9-[4-(4-bromophenyl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole;9-[4-carbazol-9-yl-6-[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]-1,3,5-triazin-2-yl]carbazole;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: 158903901
• Molecular Formula: C126H90BBrN10O2
• Molecular Weight: 1866.89 g/mol
• Exact Mass: 1864.65
• IUPAC Name: 9-[4-(4-bromophenyl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole;9-[4-carbazol-9-yl-6-[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]-1,3,5-triazin-2-yl]carbazole;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(-n3c4ccccc4c4ccccc43)nc(-n3c4ccccc4c4ccccc43)n2)cc1.CC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5ccc(-c6nc(-n7c8ccccc8c8ccccc87)nc(-n7c8ccccc8c8ccccc87)n6)cc5)ccc4c3cc21.CC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3cc21
• InChI: InChI=1S/C60H39N5.C33H31BO2.C33H20BrN5/c1-60(2)51-22-10-5-17-42(51)50-34-48-40-16-4-3-15-39(40)47-33-38(31-32-41(47)49(48)35-52(50)60)36-27-29-37(30-28-36)57-61-58(64-53-23-11-6-18-43(53)44-19-7-12-24-54(44)64)63-59(62-57)65-55-25-13-8-20-45(55)46-21-9-14-26-56(46)65;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;34-22-19-17-21(18-20-22)31-35-32(38-27-13-5-1-9-23(27)24-10-2-6-14-28(24)38)37-33(36-31)39-29-15-7-3-11-25(29)26-12-4-8-16-30(26)39/h3-35H,1-2H3;7-19H,1-6H3;1-20H
• InChIKey: JFUIPQUFMNBUIR-UHFFFAOYSA-N
• XLogP: 31.41
• TPSA: 115.52 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1866.89
LogP ≤ 5	31.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 9-[4-(4-bromophenyl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole;9-[4-carbazol-9-yl-6-[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]-1,3,5-triazin-2-yl]carbazole;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 9-[4-(4-bromophenyl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole;9-[4-carbazol-9-yl-6-[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]-1,3,5-triazin-2-yl]carbazole;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 158903901) is 9-[4-(4-bromophenyl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole;9-[4-carbazol-9-yl-6-[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]-1,3,5-triazin-2-yl]carbazole;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 9-[4-(4-bromophenyl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole;9-[4-carbazol-9-yl-6-[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]-1,3,5-triazin-2-yl]carbazole;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 9-[4-(4-bromophenyl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole;9-[4-carbazol-9-yl-6-[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]-1,3,5-triazin-2-yl]carbazole;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(-n3c4ccccc4c4ccccc43)nc(-n3c4ccccc4c4ccccc43)n2)cc1.CC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5ccc(-c6nc(-n7c8ccccc8c8ccccc87)nc(-n7c8ccccc8c8ccccc87)n6)cc5)ccc4c3cc21.CC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3cc21.

What is the InChIKey of 9-[4-(4-bromophenyl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole;9-[4-carbazol-9-yl-6-[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]-1,3,5-triazin-2-yl]carbazole;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 JFUIPQUFMNBUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N5.C33H31BO2.C33H20BrN5/c1-60(2)51-22-10-5-17-42(51)50-34-48-40-16-4-3-15-39(40)47-33-38(31-32-41(47)49(48)35-52(50)60)36-27-29-37(30-28-36)57-61-58(64-53-23-11-6-18-43(53)44-19-7-12-24-54(44)64)63-59(62-57)65-55-25-13-8-20-45(55)46-21-9-14-26-56(46)65;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;34-22-19-17-21(18-20-22)31-35-32(38-27-13-5-1-9-23(27)24-10-2-6-14-28(24)38)37-33(36-31)39-29-15-7-3-11-25(29)26-12-4-8-16-30(26)39/h3-35H,1-2H3;7-19H,1-6H3;1-20H.

What are the key properties of 9-[4-(4-bromophenyl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole;9-[4-carbazol-9-yl-6-[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]-1,3,5-triazin-2-yl]carbazole;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?

9-[4-(4-bromophenyl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole;9-[4-carbazol-9-yl-6-[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]-1,3,5-triazin-2-yl]carbazole;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 1866.89 g/mol, XLogP of 31.41, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4-bromophenyl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole;9-[4-carbazol-9-yl-6-[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]-1,3,5-triazin-2-yl]carbazole;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 158903901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).