20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-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

C70H64B2O2 — CID 170525497

About 20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-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

20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-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 170525497) has the molecular formula C70H64B2O2 and a molecular weight of 958.90 g/mol. Its IUPAC name is 20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-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: 20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-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: 170525497
• Molecular Formula: C70H64B2O2
• Molecular Weight: 958.90 g/mol
• Exact Mass: 958.51
• IUPAC Name: 20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-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)c1cc(C(C)C)c(-c2cc3c4c(cc5c(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)cc6c7c(cc2c4c57)B2c4ccccc4Oc4cccc-6c42)B2c4ccccc4Oc4cccc-3c42)c(C(C)C)c1
• InChI: InChI=1S/C70H64B2O2/c1-35(2)41-27-45(37(5)6)63(46(28-41)38(7)8)51-31-49-43-19-17-25-61-69(43)72(56-22-14-16-24-60(56)73-61)58-34-54-52(64-47(39(9)10)29-42(36(3)4)30-48(64)40(11)12)32-50-44-20-18-26-62-70(44)71(55-21-13-15-23-59(55)74-62)57-33-53(51)67(65(49)58)68(54)66(50)57/h13-40H,1-12H3
• InChIKey: DUYODXCZSASSPF-UHFFFAOYSA-N
• XLogP: 15.86
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.90
LogP ≤ 5	15.86
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 20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-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 20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-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 170525497) is 20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-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 20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-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 20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-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)c1cc(C(C)C)c(-c2cc3c4c(cc5c(-c6c(C(C)C)cc(C(C)C)cc6C(C)C)cc6c7c(cc2c4c57)B2c4ccccc4Oc4cccc-6c42)B2c4ccccc4Oc4cccc-3c42)c(C(C)C)c1.

What is the InChIKey of 20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-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 DUYODXCZSASSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H64B2O2/c1-35(2)41-27-45(37(5)6)63(46(28-41)38(7)8)51-31-49-43-19-17-25-61-69(43)72(56-22-14-16-24-60(56)73-61)58-34-54-52(64-47(39(9)10)29-42(36(3)4)30-48(64)40(11)12)32-50-44-20-18-26-62-70(44)71(55-21-13-15-23-59(55)74-62)57-33-53(51)67(65(49)58)68(54)66(50)57/h13-40H,1-12H3.

What are the key properties of 20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-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?

20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-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 958.90 g/mol, XLogP of 15.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20,39-bis[2,4,6-tri(propan-2-yl)phenyl]-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 170525497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).