15,20,29,34-tetratert-butyl-5,27-dioxa-11,38-diaza-1,23-diboratridecacyclo[29.13.2.16,10.111,18.02,26.04,24.012,17.028,45.032,37.038,46.039,44.022,47.023,48]octatetraconta-2,4(24),6,8,10(48),12(17),13,15,18(47),19,21,25,28,30,32(37),33,35,39,41,43,45-henicosaene

C58H54B2N2O2 — CID 171756382

About 15,20,29,34-tetratert-butyl-5,27-dioxa-11,38-diaza-1,23-diboratridecacyclo[29.13.2.16,10.111,18.02,26.04,24.012,17.028,45.032,37.038,46.039,44.022,47.023,48]octatetraconta-2,4(24),6,8,10(48),12(17),13,15,18(47),19,21,25,28,30,32(37),33,35,39,41,43,45-henicosaene

15,20,29,34-tetratert-butyl-5,27-dioxa-11,38-diaza-1,23-diboratridecacyclo[29.13.2.16,10.111,18.02,26.04,24.012,17.028,45.032,37.038,46.039,44.022,47.023,48]octatetraconta-2,4(24),6,8,10(48),12(17),13,15,18(47),19,21,25,28,30,32(37),33,35,39,41,43,45-henicosaene (PubChem CID 171756382) has the molecular formula C58H54B2N2O2 and a molecular weight of 832.71 g/mol. Its IUPAC name is 15,20,29,34-tetratert-butyl-5,27-dioxa-11,38-diaza-1,23-diboratridecacyclo[29.13.2.16,10.111,18.02,26.04,24.012,17.028,45.032,37.038,46.039,44.022,47.023,48]octatetraconta-2,4(24),6,8,10(48),12(17),13,15,18(47),19,21,25,28,30,32(37),33,35,39,41,43,45-henicosaene.

Molecular Properties

• Compound Name: 15,20,29,34-tetratert-butyl-5,27-dioxa-11,38-diaza-1,23-diboratridecacyclo[29.13.2.16,10.111,18.02,26.04,24.012,17.028,45.032,37.038,46.039,44.022,47.023,48]octatetraconta-2,4(24),6,8,10(48),12(17),13,15,18(47),19,21,25,28,30,32(37),33,35,39,41,43,45-henicosaene
• PubChem CID: 171756382
• Molecular Formula: C58H54B2N2O2
• Molecular Weight: 832.71 g/mol
• Exact Mass: 832.44
• IUPAC Name: 15,20,29,34-tetratert-butyl-5,27-dioxa-11,38-diaza-1,23-diboratridecacyclo[29.13.2.16,10.111,18.02,26.04,24.012,17.028,45.032,37.038,46.039,44.022,47.023,48]octatetraconta-2,4(24),6,8,10(48),12(17),13,15,18(47),19,21,25,28,30,32(37),33,35,39,41,43,45-henicosaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cccc2c1B3c1cc3c(cc1O2)B1c2ccccc2-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)c(c1c42)O3
• InChI: InChI=1S/C58H54B2N2O2/c1-55(2,3)31-21-23-44-34(24-31)36-26-33(57(7,8)9)27-42-52(36)62(44)46-18-15-19-47-50(46)60(42)40-30-49-41(29-48(40)63-47)59-39-16-13-14-17-45(39)61-43-22-20-32(56(4,5)6)25-35(43)37-28-38(58(10,11)12)54(64-49)51(59)53(37)61/h13-30H,1-12H3
• InChIKey: WPQMZBJBBKGLGM-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.71
LogP ≤ 5	10.94
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 15,20,29,34-tetratert-butyl-5,27-dioxa-11,38-diaza-1,23-diboratridecacyclo[29.13.2.16,10.111,18.02,26.04,24.012,17.028,45.032,37.038,46.039,44.022,47.023,48]octatetraconta-2,4(24),6,8,10(48),12(17),13,15,18(47),19,21,25,28,30,32(37),33,35,39,41,43,45-henicosaene?

The IUPAC name of 15,20,29,34-tetratert-butyl-5,27-dioxa-11,38-diaza-1,23-diboratridecacyclo[29.13.2.16,10.111,18.02,26.04,24.012,17.028,45.032,37.038,46.039,44.022,47.023,48]octatetraconta-2,4(24),6,8,10(48),12(17),13,15,18(47),19,21,25,28,30,32(37),33,35,39,41,43,45-henicosaene (CID 171756382) is 15,20,29,34-tetratert-butyl-5,27-dioxa-11,38-diaza-1,23-diboratridecacyclo[29.13.2.16,10.111,18.02,26.04,24.012,17.028,45.032,37.038,46.039,44.022,47.023,48]octatetraconta-2,4(24),6,8,10(48),12(17),13,15,18(47),19,21,25,28,30,32(37),33,35,39,41,43,45-henicosaene.

What is the SMILES notation for 15,20,29,34-tetratert-butyl-5,27-dioxa-11,38-diaza-1,23-diboratridecacyclo[29.13.2.16,10.111,18.02,26.04,24.012,17.028,45.032,37.038,46.039,44.022,47.023,48]octatetraconta-2,4(24),6,8,10(48),12(17),13,15,18(47),19,21,25,28,30,32(37),33,35,39,41,43,45-henicosaene?

The canonical SMILES for 15,20,29,34-tetratert-butyl-5,27-dioxa-11,38-diaza-1,23-diboratridecacyclo[29.13.2.16,10.111,18.02,26.04,24.012,17.028,45.032,37.038,46.039,44.022,47.023,48]octatetraconta-2,4(24),6,8,10(48),12(17),13,15,18(47),19,21,25,28,30,32(37),33,35,39,41,43,45-henicosaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1cccc2c1B3c1cc3c(cc1O2)B1c2ccccc2-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)c(c1c42)O3.

What is the InChIKey of 15,20,29,34-tetratert-butyl-5,27-dioxa-11,38-diaza-1,23-diboratridecacyclo[29.13.2.16,10.111,18.02,26.04,24.012,17.028,45.032,37.038,46.039,44.022,47.023,48]octatetraconta-2,4(24),6,8,10(48),12(17),13,15,18(47),19,21,25,28,30,32(37),33,35,39,41,43,45-henicosaene?

The InChIKey is WPQMZBJBBKGLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54B2N2O2/c1-55(2,3)31-21-23-44-34(24-31)36-26-33(57(7,8)9)27-42-52(36)62(44)46-18-15-19-47-50(46)60(42)40-30-49-41(29-48(40)63-47)59-39-16-13-14-17-45(39)61-43-22-20-32(56(4,5)6)25-35(43)37-28-38(58(10,11)12)54(64-49)51(59)53(37)61/h13-30H,1-12H3.

What are the key properties of 15,20,29,34-tetratert-butyl-5,27-dioxa-11,38-diaza-1,23-diboratridecacyclo[29.13.2.16,10.111,18.02,26.04,24.012,17.028,45.032,37.038,46.039,44.022,47.023,48]octatetraconta-2,4(24),6,8,10(48),12(17),13,15,18(47),19,21,25,28,30,32(37),33,35,39,41,43,45-henicosaene?

15,20,29,34-tetratert-butyl-5,27-dioxa-11,38-diaza-1,23-diboratridecacyclo[29.13.2.16,10.111,18.02,26.04,24.012,17.028,45.032,37.038,46.039,44.022,47.023,48]octatetraconta-2,4(24),6,8,10(48),12(17),13,15,18(47),19,21,25,28,30,32(37),33,35,39,41,43,45-henicosaene has a molecular weight of 832.71 g/mol, XLogP of 10.94, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,20,29,34-tetratert-butyl-5,27-dioxa-11,38-diaza-1,23-diboratridecacyclo[29.13.2.16,10.111,18.02,26.04,24.012,17.028,45.032,37.038,46.039,44.022,47.023,48]octatetraconta-2,4(24),6,8,10(48),12(17),13,15,18(47),19,21,25,28,30,32(37),33,35,39,41,43,45-henicosaene is sourced from PubChem (CID 171756382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).