19-bromo-23-oxahexacyclo[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;19-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[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;palladium;4,4,5,5-tetramethyl-2-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)

C202H144BBrO4P4Pd — CID 159714369

About 19-bromo-23-oxahexacyclo[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;19-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[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;palladium;4,4,5,5-tetramethyl-2-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)

19-bromo-23-oxahexacyclo[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;19-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[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;palladium;4,4,5,5-tetramethyl-2-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) (PubChem CID 159714369) has the molecular formula C202H144BBrO4P4Pd and a molecular weight of 2956.40 g/mol. Its IUPAC name is 19-bromo-23-oxahexacyclo[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;19-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[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;palladium;4,4,5,5-tetramethyl-2-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: 19-bromo-23-oxahexacyclo[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;19-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[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;palladium;4,4,5,5-tetramethyl-2-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
• PubChem CID: 159714369
• Molecular Formula: C202H144BBrO4P4Pd
• Molecular Weight: 2956.40 g/mol
• Exact Mass: 2952.83
• IUPAC Name: 19-bromo-23-oxahexacyclo[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;19-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[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;palladium;4,4,5,5-tetramethyl-2-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)
• SMILES: Brc1ccc2oc3cc4c5ccccc5c5ccccc5c4cc3c2c1.CC1(C)OB(c2c3ccccc3c(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)c3ccccc23)OC1(C)C.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2cc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6oc7cc8c9ccccc9c9ccccc9c8cc7c6c5)c5ccccc45)c4ccccc34)ccc2c1
• InChI: InChI=1S/C62H36O.C44H35BO2.C24H13BrO.4C18H15P.Pd/c1-2-16-38-33-39(30-29-37(38)15-1)59-45-21-7-11-25-49(45)61(50-26-12-8-22-46(50)59)62-51-27-13-9-23-47(51)60(48-24-10-14-28-52(48)62)40-31-32-57-55(34-40)56-35-53-43-19-5-3-17-41(43)42-18-4-6-20-44(42)54(53)36-58(56)63-57;1-43(2)44(3,4)47-45(46-43)42-37-23-13-11-21-35(37)41(36-22-12-14-24-38(36)42)40-33-19-9-7-17-31(33)39(32-18-8-10-20-34(32)40)30-26-25-28-15-5-6-16-29(28)27-30;25-14-9-10-23-21(11-14)22-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(19)13-24(22)26-23;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h1-36H;5-27H,1-4H3;1-13H;4*1-15H
• InChIKey: MZFYGAJWABASCW-UHFFFAOYSA-N
• XLogP: 50.48
• TPSA: 44.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2956.40
LogP ≤ 5	50.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-bromo-23-oxahexacyclo[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;19-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[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;palladium;4,4,5,5-tetramethyl-2-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?

The IUPAC name of 19-bromo-23-oxahexacyclo[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;19-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[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;palladium;4,4,5,5-tetramethyl-2-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) (CID 159714369) is 19-bromo-23-oxahexacyclo[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;19-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[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;palladium;4,4,5,5-tetramethyl-2-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane).

What is the SMILES notation for 19-bromo-23-oxahexacyclo[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;19-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[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;palladium;4,4,5,5-tetramethyl-2-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?

The canonical SMILES for 19-bromo-23-oxahexacyclo[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;19-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[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;palladium;4,4,5,5-tetramethyl-2-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) is Brc1ccc2oc3cc4c5ccccc5c5ccccc5c4cc3c2c1.CC1(C)OB(c2c3ccccc3c(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)c3ccccc23)OC1(C)C.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2cc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6oc7cc8c9ccccc9c9ccccc9c8cc7c6c5)c5ccccc45)c4ccccc34)ccc2c1.

What is the InChIKey of 19-bromo-23-oxahexacyclo[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;19-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[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;palladium;4,4,5,5-tetramethyl-2-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?

The InChIKey is MZFYGAJWABASCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36O.C44H35BO2.C24H13BrO.4C18H15P.Pd/c1-2-16-38-33-39(30-29-37(38)15-1)59-45-21-7-11-25-49(45)61(50-26-12-8-22-46(50)59)62-51-27-13-9-23-47(51)60(48-24-10-14-28-52(48)62)40-31-32-57-55(34-40)56-35-53-43-19-5-3-17-41(43)42-18-4-6-20-44(42)54(53)36-58(56)63-57;1-43(2)44(3,4)47-45(46-43)42-37-23-13-11-21-35(37)41(36-22-12-14-24-38(36)42)40-33-19-9-7-17-31(33)39(32-18-8-10-20-34(32)40)30-26-25-28-15-5-6-16-29(28)27-30;25-14-9-10-23-21(11-14)22-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20(19)13-24(22)26-23;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h1-36H;5-27H,1-4H3;1-13H;4*1-15H;.

What are the key properties of 19-bromo-23-oxahexacyclo[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;19-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[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;palladium;4,4,5,5-tetramethyl-2-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane)?

19-bromo-23-oxahexacyclo[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;19-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[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;palladium;4,4,5,5-tetramethyl-2-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) has a molecular weight of 2956.40 g/mol, XLogP of 50.48, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-bromo-23-oxahexacyclo[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;19-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-23-oxahexacyclo[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;palladium;4,4,5,5-tetramethyl-2-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-1,3,2-dioxaborolane;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159714369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).