9,15,28,34-tetratert-butyl-20,39-di(propan-2-yl)-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(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene

C62H64B2O2 — CID 170525370

About 9,15,28,34-tetratert-butyl-20,39-di(propan-2-yl)-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(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene

9,15,28,34-tetratert-butyl-20,39-di(propan-2-yl)-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(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene (PubChem CID 170525370) has the molecular formula C62H64B2O2 and a molecular weight of 862.82 g/mol. Its IUPAC name is 9,15,28,34-tetratert-butyl-20,39-di(propan-2-yl)-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(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene.

Molecular Properties

• Compound Name: 9,15,28,34-tetratert-butyl-20,39-di(propan-2-yl)-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(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene
• PubChem CID: 170525370
• Molecular Formula: C62H64B2O2
• Molecular Weight: 862.82 g/mol
• Exact Mass: 862.51
• IUPAC Name: 9,15,28,34-tetratert-butyl-20,39-di(propan-2-yl)-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(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene
• SMILES: CC(C)c1cc2c3c(cc4c(C(C)C)cc5c6c(cc1c3c46)B1c3ccc(C(C)(C)C)cc3Oc3cc(C(C)(C)C)cc-5c31)B1c3ccc(C(C)(C)C)cc3Oc3cc(C(C)(C)C)cc-2c31
• InChI: InChI=1S/C62H64B2O2/c1-31(2)37-27-39-43-21-35(61(11,12)13)25-51-57(43)64(46-20-18-34(60(8,9)10)24-50(46)65-51)48-30-42-38(32(3)4)28-40-44-22-36(62(14,15)16)26-52-58(44)63(45-19-17-33(59(5,6)7)23-49(45)66-52)47-29-41(37)55(53(39)48)56(42)54(40)47/h17-32H,1-16H3
• InChIKey: SIXCEICJAHLVJD-UHFFFAOYSA-N
• XLogP: 13.23
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.82
LogP ≤ 5	13.23
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 9,15,28,34-tetratert-butyl-20,39-di(propan-2-yl)-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(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene?

The IUPAC name of 9,15,28,34-tetratert-butyl-20,39-di(propan-2-yl)-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(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene (CID 170525370) is 9,15,28,34-tetratert-butyl-20,39-di(propan-2-yl)-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(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene.

What is the SMILES notation for 9,15,28,34-tetratert-butyl-20,39-di(propan-2-yl)-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(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene?

The canonical SMILES for 9,15,28,34-tetratert-butyl-20,39-di(propan-2-yl)-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(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene is CC(C)c1cc2c3c(cc4c(C(C)C)cc5c6c(cc1c3c46)B1c3ccc(C(C)(C)C)cc3Oc3cc(C(C)(C)C)cc-5c31)B1c3ccc(C(C)(C)C)cc3Oc3cc(C(C)(C)C)cc-2c31.

What is the InChIKey of 9,15,28,34-tetratert-butyl-20,39-di(propan-2-yl)-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(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene?

The InChIKey is SIXCEICJAHLVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64B2O2/c1-31(2)37-27-39-43-21-35(61(11,12)13)25-51-57(43)64(46-20-18-34(60(8,9)10)24-50(46)65-51)48-30-42-38(32(3)4)28-40-44-22-36(62(14,15)16)26-52-58(44)63(45-19-17-33(59(5,6)7)23-49(45)66-52)47-29-41(37)55(53(39)48)56(42)54(40)47/h17-32H,1-16H3.

What are the key properties of 9,15,28,34-tetratert-butyl-20,39-di(propan-2-yl)-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(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene?

9,15,28,34-tetratert-butyl-20,39-di(propan-2-yl)-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(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene has a molecular weight of 862.82 g/mol, XLogP of 13.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,15,28,34-tetratert-butyl-20,39-di(propan-2-yl)-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(11),7,9,13,15,17(44),18,20,22,25(30),26,28,32,34,36(43),37,39-icosaene is sourced from PubChem (CID 170525370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).