8,42-ditert-butyl-18-(4-tert-butylphenyl)-35-isocyano-32-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-15,25-dicarbonitrile

C72H58B3N5O4 — CID 162713977

About 8,42-ditert-butyl-18-(4-tert-butylphenyl)-35-isocyano-32-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-15,25-dicarbonitrile

8,42-ditert-butyl-18-(4-tert-butylphenyl)-35-isocyano-32-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-15,25-dicarbonitrile (PubChem CID 162713977) has the molecular formula C72H58B3N5O4 and a molecular weight of 1089.72 g/mol. Its IUPAC name is 8,42-ditert-butyl-18-(4-tert-butylphenyl)-35-isocyano-32-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-15,25-dicarbonitrile.

Molecular Properties

• Compound Name: 8,42-ditert-butyl-18-(4-tert-butylphenyl)-35-isocyano-32-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-15,25-dicarbonitrile
• PubChem CID: 162713977
• Molecular Formula: C72H58B3N5O4
• Molecular Weight: 1089.72 g/mol
• Exact Mass: 1089.48
• IUPAC Name: 8,42-ditert-butyl-18-(4-tert-butylphenyl)-35-isocyano-32-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-15,25-dicarbonitrile
• SMILES: [C-]#[N+]c1cc2c3c(c1)N(c1c(C)cc(C)cc1C)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1O2)B1c2cc3c(cc2Oc2cc(C#N)cc(c21)O4)N(c1ccc(C(C)(C)C)cc1)c1cc(C#N)cc2c1B3c1cc(C(C)(C)C)ccc1O2
• InChI: InChI=1S/C72H58B3N5O4/c1-38-22-39(2)69(40(3)23-38)80-55-35-61-53(33-49(55)74-51-29-45(72(10,11)12)17-21-59(51)82-65-31-46(78-13)30-57(80)67(65)74)75-52-32-48-54(34-60(52)83-63-26-42(37-77)27-64(84-61)68(63)75)79(47-18-14-43(15-19-47)70(4,5)6)56-24-41(36-76)25-62-66(56)73(48)50-28-44(71(7,8)9)16-20-58(50)81-62/h14-35H,1-12H3
• InChIKey: SNIXZMPMQHLYMM-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 95.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.72
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,42-ditert-butyl-18-(4-tert-butylphenyl)-35-isocyano-32-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-15,25-dicarbonitrile?

The IUPAC name of 8,42-ditert-butyl-18-(4-tert-butylphenyl)-35-isocyano-32-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-15,25-dicarbonitrile (CID 162713977) is 8,42-ditert-butyl-18-(4-tert-butylphenyl)-35-isocyano-32-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-15,25-dicarbonitrile.

What is the SMILES notation for 8,42-ditert-butyl-18-(4-tert-butylphenyl)-35-isocyano-32-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-15,25-dicarbonitrile?

The canonical SMILES for 8,42-ditert-butyl-18-(4-tert-butylphenyl)-35-isocyano-32-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-15,25-dicarbonitrile is [C-]#[N+]c1cc2c3c(c1)N(c1c(C)cc(C)cc1C)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1O2)B1c2cc3c(cc2Oc2cc(C#N)cc(c21)O4)N(c1ccc(C(C)(C)C)cc1)c1cc(C#N)cc2c1B3c1cc(C(C)(C)C)ccc1O2.

What is the InChIKey of 8,42-ditert-butyl-18-(4-tert-butylphenyl)-35-isocyano-32-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-15,25-dicarbonitrile?

The InChIKey is SNIXZMPMQHLYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H58B3N5O4/c1-38-22-39(2)69(40(3)23-38)80-55-35-61-53(33-49(55)74-51-29-45(72(10,11)12)17-21-59(51)82-65-31-46(78-13)30-57(80)67(65)74)75-52-32-48-54(34-60(52)83-63-26-42(37-77)27-64(84-61)68(63)75)79(47-18-14-43(15-19-47)70(4,5)6)56-24-41(36-76)25-62-66(56)73(48)50-28-44(71(7,8)9)16-20-58(50)81-62/h14-35H,1-12H3.

What are the key properties of 8,42-ditert-butyl-18-(4-tert-butylphenyl)-35-isocyano-32-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-15,25-dicarbonitrile?

8,42-ditert-butyl-18-(4-tert-butylphenyl)-35-isocyano-32-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-15,25-dicarbonitrile has a molecular weight of 1089.72 g/mol, XLogP of 12.34, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8,42-ditert-butyl-18-(4-tert-butylphenyl)-35-isocyano-32-(2,4,6-trimethylphenyl)-12,22,28,38-tetraoxa-18,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6(11),7,9,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-15,25-dicarbonitrile is sourced from PubChem (CID 162713977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).