15,20,34,39-tetratert-butyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene

C56H52B2O2 — CID 170525676

About 15,20,34,39-tetratert-butyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene

15,20,34,39-tetratert-butyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene (PubChem CID 170525676) has the molecular formula C56H52B2O2 and a molecular weight of 778.65 g/mol. Its IUPAC name is 15,20,34,39-tetratert-butyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene.

Molecular Properties

• Compound Name: 15,20,34,39-tetratert-butyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
• PubChem CID: 170525676
• Molecular Formula: C56H52B2O2
• Molecular Weight: 778.65 g/mol
• Exact Mass: 778.42
• IUPAC Name: 15,20,34,39-tetratert-butyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene
• SMILES: CC(C)(C)c1cc2c3c(c1)-c1cc(C(C)(C)C)c4cc5c6c(cc(C(C)(C)C)c7cc(c1c4c76)B3c1ccccc1O2)-c1cc(C(C)(C)C)cc2c1B5c1ccccc1O2
• InChI: InChI=1S/C56H52B2O2/c1-53(2,3)29-21-33-31-25-37(55(7,8)9)35-28-42-48-32(34-22-30(54(4,5)6)24-46-52(34)58(42)40-18-14-16-20-44(40)60-46)26-38(56(10,11)12)36-27-41(47(31)49(35)50(36)48)57-39-17-13-15-19-43(39)59-45(23-29)51(33)57/h13-28H,1-12H3
• InChIKey: SKHDVMMXNPQOFF-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.65
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 15,20,34,39-tetratert-butyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene?

The IUPAC name of 15,20,34,39-tetratert-butyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene (CID 170525676) is 15,20,34,39-tetratert-butyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene.

What is the SMILES notation for 15,20,34,39-tetratert-butyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene?

The canonical SMILES for 15,20,34,39-tetratert-butyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene is CC(C)(C)c1cc2c3c(c1)-c1cc(C(C)(C)C)c4cc5c6c(cc(C(C)(C)C)c7cc(c1c4c76)B3c1ccccc1O2)-c1cc(C(C)(C)C)cc2c1B5c1ccccc1O2.

What is the InChIKey of 15,20,34,39-tetratert-butyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene?

The InChIKey is SKHDVMMXNPQOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52B2O2/c1-53(2,3)29-21-33-31-25-37(55(7,8)9)35-28-42-48-32(34-22-30(54(4,5)6)24-46-52(34)58(42)40-18-14-16-20-44(40)60-46)26-38(56(10,11)12)36-27-41(47(31)49(35)50(36)48)57-39-17-13-15-19-43(39)59-45(23-29)51(33)57/h13-28H,1-12H3.

What are the key properties of 15,20,34,39-tetratert-butyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene?

15,20,34,39-tetratert-butyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene has a molecular weight of 778.65 g/mol, XLogP of 10.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15,20,34,39-tetratert-butyl-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaene is sourced from PubChem (CID 170525676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).