1,3-dibromobenzene;20-[3-(23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-23,23-dimethyl-19-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene

C96H74BBr2N3O2 — CID 157265215

About 1,3-dibromobenzene;20-[3-(23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-23,23-dimethyl-19-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene

1,3-dibromobenzene;20-[3-(23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-23,23-dimethyl-19-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene (PubChem CID 157265215) has the molecular formula C96H74BBr2N3O2 and a molecular weight of 1472.29 g/mol. Its IUPAC name is 1,3-dibromobenzene;20-[3-(23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-23,23-dimethyl-19-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene.

Molecular Properties

• Compound Name: 1,3-dibromobenzene;20-[3-(23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-23,23-dimethyl-19-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
• PubChem CID: 157265215
• Molecular Formula: C96H74BBr2N3O2
• Molecular Weight: 1472.29 g/mol
• Exact Mass: 1469.42
• IUPAC Name: 1,3-dibromobenzene;20-[3-(23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-23,23-dimethyl-19-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
• SMILES: Brc1cccc(Br)c1.CC1(C)c2cc(-c3cccc(-c4cnc5c(c4)C(C)(C)c4cc6c7ccccc7c7ccccc7c6cc4-5)c3)ncc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2ncc(B3OC(C)(C)C(C)(C)O3)cc21
• InChI: InChI=1S/C58H40N2.C32H30BNO2.C6H4Br2/c1-57(2)51-28-46-42-22-11-7-18-38(42)36-16-5-9-20-40(36)44(46)26-48(51)50-32-59-55(30-53(50)57)34-15-13-14-33(24-34)35-25-54-56(60-31-35)49-27-45-41-21-10-6-17-37(41)39-19-8-12-23-43(39)47(45)29-52(49)58(54,3)4;1-30(2)27-17-25-23-14-10-8-12-21(23)20-11-7-9-13-22(20)24(25)16-26(27)29-28(30)15-19(18-34-29)33-35-31(3,4)32(5,6)36-33;7-5-2-1-3-6(8)4-5/h5-32H,1-4H3;7-18H,1-6H3;1-4H
• InChIKey: AXXMEHVCPKTGQK-UHFFFAOYSA-N
• XLogP: 25.70
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1472.29
LogP ≤ 5	25.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 1,3-dibromobenzene;20-[3-(23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-23,23-dimethyl-19-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?

The IUPAC name of 1,3-dibromobenzene;20-[3-(23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-23,23-dimethyl-19-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene (CID 157265215) is 1,3-dibromobenzene;20-[3-(23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-23,23-dimethyl-19-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene.

What is the SMILES notation for 1,3-dibromobenzene;20-[3-(23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-23,23-dimethyl-19-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?

The canonical SMILES for 1,3-dibromobenzene;20-[3-(23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-23,23-dimethyl-19-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene is Brc1cccc(Br)c1.CC1(C)c2cc(-c3cccc(-c4cnc5c(c4)C(C)(C)c4cc6c7ccccc7c7ccccc7c6cc4-5)c3)ncc2-c2cc3c4ccccc4c4ccccc4c3cc21.CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2ncc(B3OC(C)(C)C(C)(C)O3)cc21.

What is the InChIKey of 1,3-dibromobenzene;20-[3-(23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-23,23-dimethyl-19-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?

The InChIKey is AXXMEHVCPKTGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N2.C32H30BNO2.C6H4Br2/c1-57(2)51-28-46-42-22-11-7-18-38(42)36-16-5-9-20-40(36)44(46)26-48(51)50-32-59-55(30-53(50)57)34-15-13-14-33(24-34)35-25-54-56(60-31-35)49-27-45-41-21-10-6-17-37(41)39-19-8-12-23-43(39)47(45)29-52(49)58(54,3)4;1-30(2)27-17-25-23-14-10-8-12-21(23)20-11-7-9-13-22(20)24(25)16-26(27)29-28(30)15-19(18-34-29)33-35-31(3,4)32(5,6)36-33;7-5-2-1-3-6(8)4-5/h5-32H,1-4H3;7-18H,1-6H3;1-4H.

What are the key properties of 1,3-dibromobenzene;20-[3-(23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-23,23-dimethyl-19-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene?

1,3-dibromobenzene;20-[3-(23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-23,23-dimethyl-19-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene has a molecular weight of 1472.29 g/mol, XLogP of 25.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dibromobenzene;20-[3-(23,23-dimethyl-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-23,23-dimethyl-19-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene;23,23-dimethyl-20-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-18-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene is sourced from PubChem (CID 157265215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).