7,12,18,34,40-pentatert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1,4(9),5,7,10(48),11,13,16(21),17,19,23(47),24(45),26,28,30,32(46),33,35,38(43),39,41-henicosaene

C62H62B2N2O2 — CID 171599963

About 7,12,18,34,40-pentatert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1,4(9),5,7,10(48),11,13,16(21),17,19,23(47),24(45),26,28,30,32(46),33,35,38(43),39,41-henicosaene

7,12,18,34,40-pentatert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1,4(9),5,7,10(48),11,13,16(21),17,19,23(47),24(45),26,28,30,32(46),33,35,38(43),39,41-henicosaene (PubChem CID 171599963) has the molecular formula C62H62B2N2O2 and a molecular weight of 888.81 g/mol. Its IUPAC name is 7,12,18,34,40-pentatert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1,4(9),5,7,10(48),11,13,16(21),17,19,23(47),24(45),26,28,30,32(46),33,35,38(43),39,41-henicosaene.

Molecular Properties

• Compound Name: 7,12,18,34,40-pentatert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1,4(9),5,7,10(48),11,13,16(21),17,19,23(47),24(45),26,28,30,32(46),33,35,38(43),39,41-henicosaene
• PubChem CID: 171599963
• Molecular Formula: C62H62B2N2O2
• Molecular Weight: 888.81 g/mol
• Exact Mass: 888.50
• IUPAC Name: 7,12,18,34,40-pentatert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1,4(9),5,7,10(48),11,13,16(21),17,19,23(47),24(45),26,28,30,32(46),33,35,38(43),39,41-henicosaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3c(c4c5c(c3-n3c6ccccc6c6cc(C(C)(C)C)cc1c63)Oc1ccc(C(C)(C)C)cc1B5c1cc(C(C)(C)C)cc3c5cc(C(C)(C)C)ccc5n-4c13)O2
• InChI: InChI=1S/C62H62B2N2O2/c1-58(2,3)33-20-23-47-39(26-33)41-28-37(62(13,14)15)32-45-53(41)66(47)55-51-56(67-49-25-22-35(60(7,8)9)30-43(49)64(45)51)54-50-57(55)68-48-24-21-34(59(4,5)6)29-42(48)63(50)44-31-36(61(10,11)12)27-40-38-18-16-17-19-46(38)65(54)52(40)44/h16-32H,1-15H3
• InChIKey: UQDRYMAKPVFCDJ-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.81
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,12,18,34,40-pentatert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1,4(9),5,7,10(48),11,13,16(21),17,19,23(47),24(45),26,28,30,32(46),33,35,38(43),39,41-henicosaene?

The IUPAC name of 7,12,18,34,40-pentatert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1,4(9),5,7,10(48),11,13,16(21),17,19,23(47),24(45),26,28,30,32(46),33,35,38(43),39,41-henicosaene (CID 171599963) is 7,12,18,34,40-pentatert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1,4(9),5,7,10(48),11,13,16(21),17,19,23(47),24(45),26,28,30,32(46),33,35,38(43),39,41-henicosaene.

What is the SMILES notation for 7,12,18,34,40-pentatert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1,4(9),5,7,10(48),11,13,16(21),17,19,23(47),24(45),26,28,30,32(46),33,35,38(43),39,41-henicosaene?

The canonical SMILES for 7,12,18,34,40-pentatert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1,4(9),5,7,10(48),11,13,16(21),17,19,23(47),24(45),26,28,30,32(46),33,35,38(43),39,41-henicosaene is CC(C)(C)c1ccc2c(c1)B1c3c(c4c5c(c3-n3c6ccccc6c6cc(C(C)(C)C)cc1c63)Oc1ccc(C(C)(C)C)cc1B5c1cc(C(C)(C)C)cc3c5cc(C(C)(C)C)ccc5n-4c13)O2.

What is the InChIKey of 7,12,18,34,40-pentatert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1,4(9),5,7,10(48),11,13,16(21),17,19,23(47),24(45),26,28,30,32(46),33,35,38(43),39,41-henicosaene?

The InChIKey is UQDRYMAKPVFCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H62B2N2O2/c1-58(2,3)33-20-23-47-39(26-33)41-28-37(62(13,14)15)32-45-53(41)66(47)55-51-56(67-49-25-22-35(60(7,8)9)30-43(49)64(45)51)54-50-57(55)68-48-24-21-34(59(4,5)6)29-42(48)63(50)44-31-36(61(10,11)12)27-40-38-18-16-17-19-46(38)65(54)52(40)44/h16-32H,1-15H3.

What are the key properties of 7,12,18,34,40-pentatert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1,4(9),5,7,10(48),11,13,16(21),17,19,23(47),24(45),26,28,30,32(46),33,35,38(43),39,41-henicosaene?

7,12,18,34,40-pentatert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1,4(9),5,7,10(48),11,13,16(21),17,19,23(47),24(45),26,28,30,32(46),33,35,38(43),39,41-henicosaene has a molecular weight of 888.81 g/mol, XLogP of 12.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,12,18,34,40-pentatert-butyl-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1,4(9),5,7,10(48),11,13,16(21),17,19,23(47),24(45),26,28,30,32(46),33,35,38(43),39,41-henicosaene is sourced from PubChem (CID 171599963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).