19-bromo-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;19-[3-(9,9-diphenylacridin-10-yl)phenyl]-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;9,9-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acridine;methane;molecular hydrogen

C119H108BBrN6O2 — CID 157128755

About 19-bromo-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;19-[3-(9,9-diphenylacridin-10-yl)phenyl]-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;9,9-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acridine;methane;molecular hydrogen

19-bromo-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;19-[3-(9,9-diphenylacridin-10-yl)phenyl]-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;9,9-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acridine;methane;molecular hydrogen (PubChem CID 157128755) has the molecular formula C119H108BBrN6O2 and a molecular weight of 1744.93 g/mol. Its IUPAC name is 19-bromo-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;19-[3-(9,9-diphenylacridin-10-yl)phenyl]-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;9,9-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acridine;methane;molecular hydrogen.

Molecular Properties

• Compound Name: 19-bromo-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;19-[3-(9,9-diphenylacridin-10-yl)phenyl]-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;9,9-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acridine;methane;molecular hydrogen
• PubChem CID: 157128755
• Molecular Formula: C119H108BBrN6O2
• Molecular Weight: 1744.93 g/mol
• Exact Mass: 1742.78
• IUPAC Name: 19-bromo-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;19-[3-(9,9-diphenylacridin-10-yl)phenyl]-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;9,9-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acridine;methane;molecular hydrogen
• SMILES: C.CC1(C)OB(c2cccc(N3c4ccccc4C(c4ccccc4)(c4ccccc4)c4ccccc43)c2)OC1(C)C.CC1(C)c2ccc(-c3cccc(N4c5ccccc5C(c5ccccc5)(c5ccccc5)c5ccccc54)c3)cc2-c2cc3c(cc21)c1cccnc1c1ncccc31.CC1(C)c2ccc(Br)cc2-c2cc3c(cc21)c1cccnc1c1ncccc31.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C56H39N3.C37H34BNO2.C25H17BrN2.CH4.7H2/c1-55(2)47-29-28-37(33-45(47)46-34-43-41-22-14-30-57-53(41)54-42(23-15-31-58-54)44(43)35-50(46)55)36-16-13-21-40(32-36)59-51-26-11-9-24-48(51)56(38-17-5-3-6-18-38,39-19-7-4-8-20-39)49-25-10-12-27-52(49)59;1-35(2)36(3,4)41-38(40-35)29-20-15-21-30(26-29)39-33-24-13-11-22-31(33)37(27-16-7-5-8-17-27,28-18-9-6-10-19-28)32-23-12-14-25-34(32)39;1-25(2)21-8-7-14(26)11-19(21)20-12-17-15-5-3-9-27-23(15)24-16(6-4-10-28-24)18(17)13-22(20)25;;;;;;;;/h3-35H,1-2H3;5-26H,1-4H3;3-13H,1-2H3;1H4;7*1H
• InChIKey: AIUQILSNXRCIQV-UHFFFAOYSA-N
• XLogP: 31.59
• TPSA: 76.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1744.93
LogP ≤ 5	31.59
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 19-bromo-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;19-[3-(9,9-diphenylacridin-10-yl)phenyl]-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;9,9-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acridine;methane;molecular hydrogen?

The IUPAC name of 19-bromo-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;19-[3-(9,9-diphenylacridin-10-yl)phenyl]-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;9,9-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acridine;methane;molecular hydrogen (CID 157128755) is 19-bromo-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;19-[3-(9,9-diphenylacridin-10-yl)phenyl]-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;9,9-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acridine;methane;molecular hydrogen.

What is the SMILES notation for 19-bromo-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;19-[3-(9,9-diphenylacridin-10-yl)phenyl]-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;9,9-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acridine;methane;molecular hydrogen?

The canonical SMILES for 19-bromo-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;19-[3-(9,9-diphenylacridin-10-yl)phenyl]-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;9,9-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acridine;methane;molecular hydrogen is C.CC1(C)OB(c2cccc(N3c4ccccc4C(c4ccccc4)(c4ccccc4)c4ccccc43)c2)OC1(C)C.CC1(C)c2ccc(-c3cccc(N4c5ccccc5C(c5ccccc5)(c5ccccc5)c5ccccc54)c3)cc2-c2cc3c(cc21)c1cccnc1c1ncccc31.CC1(C)c2ccc(Br)cc2-c2cc3c(cc21)c1cccnc1c1ncccc31.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 19-bromo-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;19-[3-(9,9-diphenylacridin-10-yl)phenyl]-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;9,9-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acridine;methane;molecular hydrogen?

The InChIKey is AIUQILSNXRCIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3.C37H34BNO2.C25H17BrN2.CH4.7H2/c1-55(2)47-29-28-37(33-45(47)46-34-43-41-22-14-30-57-53(41)54-42(23-15-31-58-54)44(43)35-50(46)55)36-16-13-21-40(32-36)59-51-26-11-9-24-48(51)56(38-17-5-3-6-18-38,39-19-7-4-8-20-39)49-25-10-12-27-52(49)59;1-35(2)36(3,4)41-38(40-35)29-20-15-21-30(26-29)39-33-24-13-11-22-31(33)37(27-16-7-5-8-17-27,28-18-9-6-10-19-28)32-23-12-14-25-34(32)39;1-25(2)21-8-7-14(26)11-19(21)20-12-17-15-5-3-9-27-23(15)24-16(6-4-10-28-24)18(17)13-22(20)25;;;;;;;;/h3-35H,1-2H3;5-26H,1-4H3;3-13H,1-2H3;1H4;7*1H.

What are the key properties of 19-bromo-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;19-[3-(9,9-diphenylacridin-10-yl)phenyl]-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;9,9-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acridine;methane;molecular hydrogen?

19-bromo-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;19-[3-(9,9-diphenylacridin-10-yl)phenyl]-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;9,9-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acridine;methane;molecular hydrogen has a molecular weight of 1744.93 g/mol, XLogP of 31.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 19-bromo-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;19-[3-(9,9-diphenylacridin-10-yl)phenyl]-23,23-dimethyl-6,9-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8(13),9,11,14,16(24),17(22),18,20-dodecaene;9,9-diphenyl-10-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acridine;methane;molecular hydrogen is sourced from PubChem (CID 157128755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).