8,42-ditert-butyl-32,38-bis(4-tert-butylphenyl)-15-isocyano-18,28-bis(2,4,6-trimethylphenyl)-12,22-dioxa-18,28,32,38-tetraza-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),19,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene-25,35-dicarbonitrile

C91H82B3N7O2 — CID 162713483

About 8,42-ditert-butyl-32,38-bis(4-tert-butylphenyl)-15-isocyano-18,28-bis(2,4,6-trimethylphenyl)-12,22-dioxa-18,28,32,38-tetraza-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),19,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene-25,35-dicarbonitrile

8,42-ditert-butyl-32,38-bis(4-tert-butylphenyl)-15-isocyano-18,28-bis(2,4,6-trimethylphenyl)-12,22-dioxa-18,28,32,38-tetraza-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),19,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene-25,35-dicarbonitrile (PubChem CID 162713483) has the molecular formula C91H82B3N7O2 and a molecular weight of 1338.14 g/mol. Its IUPAC name is 8,42-ditert-butyl-32,38-bis(4-tert-butylphenyl)-15-isocyano-18,28-bis(2,4,6-trimethylphenyl)-12,22-dioxa-18,28,32,38-tetraza-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),19,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene-25,35-dicarbonitrile.

Molecular Properties

• Compound Name: 8,42-ditert-butyl-32,38-bis(4-tert-butylphenyl)-15-isocyano-18,28-bis(2,4,6-trimethylphenyl)-12,22-dioxa-18,28,32,38-tetraza-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),19,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene-25,35-dicarbonitrile
• PubChem CID: 162713483
• Molecular Formula: C91H82B3N7O2
• Molecular Weight: 1338.14 g/mol
• Exact Mass: 1337.68
• IUPAC Name: 8,42-ditert-butyl-32,38-bis(4-tert-butylphenyl)-15-isocyano-18,28-bis(2,4,6-trimethylphenyl)-12,22-dioxa-18,28,32,38-tetraza-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),19,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene-25,35-dicarbonitrile
• SMILES: [C-]#[N+]c1cc2c3c(c1)N(c1c(C)cc(C)cc1C)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1O2)B1c2cc3c(cc2N(c2c(C)cc(C)cc2C)c2cc(C#N)cc(c21)O4)N(c1ccc(C(C)(C)C)cc1)c1cc(C#N)cc2c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C91H82B3N7O2/c1-50-32-52(3)86(53(4)33-50)100-73-46-72-66(92-65-40-60(90(13,14)15)24-30-71(65)98(63-26-20-58(21-27-63)88(7,8)9)75-36-56(48-95)37-76(83(75)92)99(72)64-28-22-59(23-29-64)89(10,11)12)44-67(73)94-70-45-68-74(47-80(70)103-81-39-57(49-96)38-77(100)84(81)94)101(87-54(5)34-51(2)35-55(87)6)78-42-62(97-19)43-82-85(78)93(68)69-41-61(91(16,17)18)25-31-79(69)102-82/h20-47H,1-18H3
• InChIKey: VRUDNYFOQQDRLI-UHFFFAOYSA-N
• XLogP: 17.91
• TPSA: 83.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1338.14
LogP ≤ 5	17.91
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-32,38-bis(4-tert-butylphenyl)-15-isocyano-18,28-bis(2,4,6-trimethylphenyl)-12,22-dioxa-18,28,32,38-tetraza-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),19,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene-25,35-dicarbonitrile?

The IUPAC name of 8,42-ditert-butyl-32,38-bis(4-tert-butylphenyl)-15-isocyano-18,28-bis(2,4,6-trimethylphenyl)-12,22-dioxa-18,28,32,38-tetraza-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),19,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene-25,35-dicarbonitrile (CID 162713483) is 8,42-ditert-butyl-32,38-bis(4-tert-butylphenyl)-15-isocyano-18,28-bis(2,4,6-trimethylphenyl)-12,22-dioxa-18,28,32,38-tetraza-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),19,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene-25,35-dicarbonitrile.

What is the SMILES notation for 8,42-ditert-butyl-32,38-bis(4-tert-butylphenyl)-15-isocyano-18,28-bis(2,4,6-trimethylphenyl)-12,22-dioxa-18,28,32,38-tetraza-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),19,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene-25,35-dicarbonitrile?

The canonical SMILES for 8,42-ditert-butyl-32,38-bis(4-tert-butylphenyl)-15-isocyano-18,28-bis(2,4,6-trimethylphenyl)-12,22-dioxa-18,28,32,38-tetraza-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),19,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene-25,35-dicarbonitrile is [C-]#[N+]c1cc2c3c(c1)N(c1c(C)cc(C)cc1C)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1O2)B1c2cc3c(cc2N(c2c(C)cc(C)cc2C)c2cc(C#N)cc(c21)O4)N(c1ccc(C(C)(C)C)cc1)c1cc(C#N)cc2c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 8,42-ditert-butyl-32,38-bis(4-tert-butylphenyl)-15-isocyano-18,28-bis(2,4,6-trimethylphenyl)-12,22-dioxa-18,28,32,38-tetraza-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),19,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene-25,35-dicarbonitrile?

The InChIKey is VRUDNYFOQQDRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H82B3N7O2/c1-50-32-52(3)86(53(4)33-50)100-73-46-72-66(92-65-40-60(90(13,14)15)24-30-71(65)98(63-26-20-58(21-27-63)88(7,8)9)75-36-56(48-95)37-76(83(75)92)99(72)64-28-22-59(23-29-64)89(10,11)12)44-67(73)94-70-45-68-74(47-80(70)103-81-39-57(49-96)38-77(100)84(81)94)101(87-54(5)34-51(2)35-55(87)6)78-42-62(97-19)43-82-85(78)93(68)69-41-61(91(16,17)18)25-31-79(69)102-82/h20-47H,1-18H3.

What are the key properties of 8,42-ditert-butyl-32,38-bis(4-tert-butylphenyl)-15-isocyano-18,28-bis(2,4,6-trimethylphenyl)-12,22-dioxa-18,28,32,38-tetraza-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),19,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene-25,35-dicarbonitrile?

8,42-ditert-butyl-32,38-bis(4-tert-butylphenyl)-15-isocyano-18,28-bis(2,4,6-trimethylphenyl)-12,22-dioxa-18,28,32,38-tetraza-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),19,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene-25,35-dicarbonitrile has a molecular weight of 1338.14 g/mol, XLogP of 17.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8,42-ditert-butyl-32,38-bis(4-tert-butylphenyl)-15-isocyano-18,28-bis(2,4,6-trimethylphenyl)-12,22-dioxa-18,28,32,38-tetraza-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),19,23,25,27(49),29,31(46),33,35,37(50),39(44),40,42,47-henicosaene-25,35-dicarbonitrile is sourced from PubChem (CID 162713483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).