8,13,37,42-tetratert-butyl-20,30-bis(2,4-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene;8,13,37,42-tetratert-butyl-20,30-bis(2,5-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene

C148H140B4N4O4 — CID 159908942

About 8,13,37,42-tetratert-butyl-20,30-bis(2,4-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene;8,13,37,42-tetratert-butyl-20,30-bis(2,5-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene

8,13,37,42-tetratert-butyl-20,30-bis(2,4-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene;8,13,37,42-tetratert-butyl-20,30-bis(2,5-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene (PubChem CID 159908942) has the molecular formula C148H140B4N4O4 and a molecular weight of 2082.02 g/mol. Its IUPAC name is 8,13,37,42-tetratert-butyl-20,30-bis(2,4-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene;8,13,37,42-tetratert-butyl-20,30-bis(2,5-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene.

Molecular Properties

• Compound Name: 8,13,37,42-tetratert-butyl-20,30-bis(2,4-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene;8,13,37,42-tetratert-butyl-20,30-bis(2,5-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene
• PubChem CID: 159908942
• Molecular Formula: C148H140B4N4O4
• Molecular Weight: 2082.02 g/mol
• Exact Mass: 2081.12
• IUPAC Name: 8,13,37,42-tetratert-butyl-20,30-bis(2,4-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene;8,13,37,42-tetratert-butyl-20,30-bis(2,5-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene
• SMILES: Cc1ccc(-c2cc3c4c(c2)-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(c52)B4c2cc4c(cc2O3)Oc2cc(-c3ccc(C)cc3C)cc3c2B4c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n-3c24)c(C)c1.Cc1ccc(C)c(-c2cc3c4c(c2)-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(c52)B4c2cc4c(cc2O3)Oc2cc(-c3cc(C)ccc3C)cc3c2B4c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n-3c24)c1
• InChI: InChI=1S/2C74H70B2N2O2/c1-39-17-21-49(41(3)25-39)43-27-61-67-65(29-43)79-63-38-64-56(37-55(63)75(67)57-35-47(73(11,12)13)33-53-51-31-45(71(5,6)7)19-23-59(51)77(61)69(53)57)76-58-36-48(74(14,15)16)34-54-52-32-46(72(8,9)10)20-24-60(52)78(70(54)58)62-28-44(30-66(80-64)68(62)76)50-22-18-40(2)26-42(50)4;1-39-17-19-41(3)49(25-39)43-27-61-67-65(29-43)79-63-38-64-56(37-55(63)75(67)57-35-47(73(11,12)13)33-53-51-31-45(71(5,6)7)21-23-59(51)77(61)69(53)57)76-58-36-48(74(14,15)16)34-54-52-32-46(72(8,9)10)22-24-60(52)78(70(54)58)62-28-44(30-66(80-64)68(62)76)50-26-40(2)18-20-42(50)4/h2*17-38H,1-16H3
• InChIKey: NWXWIHDNWNLTOT-UHFFFAOYSA-N
• XLogP: 31.02
• TPSA: 56.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2082.02
LogP ≤ 5	31.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,13,37,42-tetratert-butyl-20,30-bis(2,4-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene;8,13,37,42-tetratert-butyl-20,30-bis(2,5-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene?

The IUPAC name of 8,13,37,42-tetratert-butyl-20,30-bis(2,4-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene;8,13,37,42-tetratert-butyl-20,30-bis(2,5-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene (CID 159908942) is 8,13,37,42-tetratert-butyl-20,30-bis(2,4-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene;8,13,37,42-tetratert-butyl-20,30-bis(2,5-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene.

What is the SMILES notation for 8,13,37,42-tetratert-butyl-20,30-bis(2,4-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene;8,13,37,42-tetratert-butyl-20,30-bis(2,5-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene?

The canonical SMILES for 8,13,37,42-tetratert-butyl-20,30-bis(2,4-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene;8,13,37,42-tetratert-butyl-20,30-bis(2,5-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene is Cc1ccc(-c2cc3c4c(c2)-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(c52)B4c2cc4c(cc2O3)Oc2cc(-c3ccc(C)cc3C)cc3c2B4c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n-3c24)c(C)c1.Cc1ccc(C)c(-c2cc3c4c(c2)-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc(c52)B4c2cc4c(cc2O3)Oc2cc(-c3cc(C)ccc3C)cc3c2B4c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n-3c24)c1.

What is the InChIKey of 8,13,37,42-tetratert-butyl-20,30-bis(2,4-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene;8,13,37,42-tetratert-butyl-20,30-bis(2,5-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene?

The InChIKey is NWXWIHDNWNLTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C74H70B2N2O2/c1-39-17-21-49(41(3)25-39)43-27-61-67-65(29-43)79-63-38-64-56(37-55(63)75(67)57-35-47(73(11,12)13)33-53-51-31-45(71(5,6)7)19-23-59(51)77(61)69(53)57)76-58-36-48(74(14,15)16)34-54-52-32-46(72(8,9)10)20-24-60(52)78(70(54)58)62-28-44(30-66(80-64)68(62)76)50-22-18-40(2)26-42(50)4;1-39-17-19-41(3)49(25-39)43-27-61-67-65(29-43)79-63-38-64-56(37-55(63)75(67)57-35-47(73(11,12)13)33-53-51-31-45(71(5,6)7)21-23-59(51)77(61)69(53)57)76-58-36-48(74(14,15)16)34-54-52-32-46(72(8,9)10)22-24-60(52)78(70(54)58)62-28-44(30-66(80-64)68(62)76)50-26-40(2)18-20-42(50)4/h2*17-38H,1-16H3.

What are the key properties of 8,13,37,42-tetratert-butyl-20,30-bis(2,4-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene;8,13,37,42-tetratert-butyl-20,30-bis(2,5-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene?

8,13,37,42-tetratert-butyl-20,30-bis(2,4-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene;8,13,37,42-tetratert-butyl-20,30-bis(2,5-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene has a molecular weight of 2082.02 g/mol, XLogP of 31.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8,13,37,42-tetratert-butyl-20,30-bis(2,4-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene;8,13,37,42-tetratert-butyl-20,30-bis(2,5-dimethylphenyl)-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6,8,10(48),11(16),12,14,18(47),19,21,24,28,30,32(45),34(39),35,37,40(46),41,43-henicosaene is sourced from PubChem (CID 159908942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).