20,39-bis(2,6-diphenylphenyl)-15,34-dimethoxy-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(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene

C78H48B2O4 — CID 170525920

About 20,39-bis(2,6-diphenylphenyl)-15,34-dimethoxy-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(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene

20,39-bis(2,6-diphenylphenyl)-15,34-dimethoxy-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(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene (PubChem CID 170525920) has the molecular formula C78H48B2O4 and a molecular weight of 1070.86 g/mol. Its IUPAC name is 20,39-bis(2,6-diphenylphenyl)-15,34-dimethoxy-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(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene.

Molecular Properties

• Compound Name: 20,39-bis(2,6-diphenylphenyl)-15,34-dimethoxy-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(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
• PubChem CID: 170525920
• Molecular Formula: C78H48B2O4
• Molecular Weight: 1070.86 g/mol
• Exact Mass: 1070.37
• IUPAC Name: 20,39-bis(2,6-diphenylphenyl)-15,34-dimethoxy-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(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
• SMILES: COc1cc2c3c(c1)-c1cc(-c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc5c6c(cc(-c7c(-c8ccccc8)cccc7-c7ccccc7)c7cc(c1c4c76)B3c1ccccc1O2)-c1cc(OC)cc2c1B5c1ccccc1O2
• InChI: InChI=1S/C78H48B2O4/c1-81-49-37-61-57-41-55(71-51(45-21-7-3-8-22-45)29-19-30-52(71)46-23-9-4-10-24-46)59-44-66-74-58(62-38-50(82-2)40-70-78(62)80(66)64-34-16-18-36-68(64)84-70)42-56(72-53(47-25-11-5-12-26-47)31-20-32-54(72)48-27-13-6-14-28-48)60-43-65(73(57)75(59)76(60)74)79-63-33-15-17-35-67(63)83-69(39-49)77(61)79/h3-44H,1-2H3
• InChIKey: KFWIEORQZLISDH-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1070.86
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 20,39-bis(2,6-diphenylphenyl)-15,34-dimethoxy-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(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene?

The IUPAC name of 20,39-bis(2,6-diphenylphenyl)-15,34-dimethoxy-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(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene (CID 170525920) is 20,39-bis(2,6-diphenylphenyl)-15,34-dimethoxy-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(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene.

What is the SMILES notation for 20,39-bis(2,6-diphenylphenyl)-15,34-dimethoxy-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(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene?

The canonical SMILES for 20,39-bis(2,6-diphenylphenyl)-15,34-dimethoxy-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(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene is COc1cc2c3c(c1)-c1cc(-c4c(-c5ccccc5)cccc4-c4ccccc4)c4cc5c6c(cc(-c7c(-c8ccccc8)cccc7-c7ccccc7)c7cc(c1c4c76)B3c1ccccc1O2)-c1cc(OC)cc2c1B5c1ccccc1O2.

What is the InChIKey of 20,39-bis(2,6-diphenylphenyl)-15,34-dimethoxy-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(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene?

The InChIKey is KFWIEORQZLISDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H48B2O4/c1-81-49-37-61-57-41-55(71-51(45-21-7-3-8-22-45)29-19-30-52(71)46-23-9-4-10-24-46)59-44-66-74-58(62-38-50(82-2)40-70-78(62)80(66)64-34-16-18-36-68(64)84-70)42-56(72-53(47-25-11-5-12-26-47)31-20-32-54(72)48-27-13-6-14-28-48)60-43-65(73(57)75(59)76(60)74)79-63-33-15-17-35-67(63)83-69(39-49)77(61)79/h3-44H,1-2H3.

What are the key properties of 20,39-bis(2,6-diphenylphenyl)-15,34-dimethoxy-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(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene?

20,39-bis(2,6-diphenylphenyl)-15,34-dimethoxy-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(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene has a molecular weight of 1070.86 g/mol, XLogP of 15.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20,39-bis(2,6-diphenylphenyl)-15,34-dimethoxy-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(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene is sourced from PubChem (CID 170525920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).