2-[20,34-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,25,39-tris(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C87H81B3O6 — CID 102045068

About 2-[20,34-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,25,39-tris(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[20,34-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,25,39-tris(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 102045068) has the molecular formula C87H81B3O6 and a molecular weight of 1255.03 g/mol. Its IUPAC name is 2-[20,34-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,25,39-tris(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[20,34-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,25,39-tris(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 102045068
• Molecular Formula: C87H81B3O6
• Molecular Weight: 1255.03 g/mol
• Exact Mass: 1254.63
• IUPAC Name: 2-[20,34-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,25,39-tris(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: Cc1cc(C)c(-c2cc3c4cc(B5OC(C)(C)C(C)(C)O5)cc5c6cc(-c7c(C)cc(C)cc7C)cc7c8cc(B9OC(C)(C)C(C)(C)O9)cc9c%10cc(-c%11c(C)cc(C)cc%11C)cc%11c%12cc(B%13OC(C)(C)C(C)(C)O%13)cc%13c(c2)c3c2c(c45)c(c67)c(c89)c(c%11%10)c2c%13%12)c(C)c1
• InChI: InChI=1S/C87H81B3O6/c1-40-22-43(4)67(44(5)23-40)49-28-55-61-34-52(88-91-82(10,11)83(12,13)92-88)36-63-57-30-50(68-45(6)24-41(2)25-46(68)7)32-59-65-38-54(90-95-86(18,19)87(20,21)96-90)39-66-60-33-51(69-47(8)26-42(3)27-48(69)9)31-58-64-37-53(89-93-84(14,15)85(16,17)94-89)35-62-56(29-49)70(55)76-79(73(61)63)77(71(57)59)81(75(65)66)78(72(58)60)80(76)74(62)64/h22-39H,1-21H3
• InChIKey: FMBWKSJBYWNDIY-UHFFFAOYSA-N
• XLogP: 20.83
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1255.03
LogP ≤ 5	20.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 2-[20,34-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,25,39-tris(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[20,34-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,25,39-tris(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 102045068) is 2-[20,34-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,25,39-tris(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[20,34-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,25,39-tris(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[20,34-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,25,39-tris(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1cc(C)c(-c2cc3c4cc(B5OC(C)(C)C(C)(C)O5)cc5c6cc(-c7c(C)cc(C)cc7C)cc7c8cc(B9OC(C)(C)C(C)(C)O9)cc9c%10cc(-c%11c(C)cc(C)cc%11C)cc%11c%12cc(B%13OC(C)(C)C(C)(C)O%13)cc%13c(c2)c3c2c(c45)c(c67)c(c89)c(c%11%10)c2c%13%12)c(C)c1.

What is the InChIKey of 2-[20,34-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,25,39-tris(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is FMBWKSJBYWNDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H81B3O6/c1-40-22-43(4)67(44(5)23-40)49-28-55-61-34-52(88-91-82(10,11)83(12,13)92-88)36-63-57-30-50(68-45(6)24-41(2)25-46(68)7)32-59-65-38-54(90-95-86(18,19)87(20,21)96-90)39-66-60-33-51(69-47(8)26-42(3)27-48(69)9)31-58-64-37-53(89-93-84(14,15)85(16,17)94-89)35-62-56(29-49)70(55)76-79(73(61)63)77(71(57)59)81(75(65)66)78(72(58)60)80(76)74(62)64/h22-39H,1-21H3.

What are the key properties of 2-[20,34-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,25,39-tris(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[20,34-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,25,39-tris(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1255.03 g/mol, XLogP of 20.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[20,34-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11,25,39-tris(2,4,6-trimethylphenyl)-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 102045068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).