42-isocyano-12,38-diphenyl-15,25,35-tris(N-phenylanilino)-18-(2,4,6-trimethylphenyl)-22,28-dioxa-12,18,32,38-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile

C101H68B3N9O2 — CID 162713920

About 42-isocyano-12,38-diphenyl-15,25,35-tris(N-phenylanilino)-18-(2,4,6-trimethylphenyl)-22,28-dioxa-12,18,32,38-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile

42-isocyano-12,38-diphenyl-15,25,35-tris(N-phenylanilino)-18-(2,4,6-trimethylphenyl)-22,28-dioxa-12,18,32,38-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile (PubChem CID 162713920) has the molecular formula C101H68B3N9O2 and a molecular weight of 1472.15 g/mol. Its IUPAC name is 42-isocyano-12,38-diphenyl-15,25,35-tris(N-phenylanilino)-18-(2,4,6-trimethylphenyl)-22,28-dioxa-12,18,32,38-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile.

Molecular Properties

• Compound Name: 42-isocyano-12,38-diphenyl-15,25,35-tris(N-phenylanilino)-18-(2,4,6-trimethylphenyl)-22,28-dioxa-12,18,32,38-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile
• PubChem CID: 162713920
• Molecular Formula: C101H68B3N9O2
• Molecular Weight: 1472.15 g/mol
• Exact Mass: 1471.58
• IUPAC Name: 42-isocyano-12,38-diphenyl-15,25,35-tris(N-phenylanilino)-18-(2,4,6-trimethylphenyl)-22,28-dioxa-12,18,32,38-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)B1c3cc4c(cc3Nc3cc(N(c5ccccc5)c5ccccc5)cc(c31)N2c1ccccc1)Oc1cc(N(c2ccccc2)c2ccccc2)cc2c1B4c1cc3c(cc1O2)N(c1c(C)cc(C)cc1C)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc(C#N)ccc1N2c1ccccc1
• InChI: InChI=1S/C101H68B3N9O2/c1-64-49-65(2)101(66(3)50-64)113-90-62-95-85(60-83(90)103-81-51-67(63-105)45-47-88(81)112(76-43-27-12-28-44-76)92-55-78(56-93(113)99(92)103)109(71-33-17-7-18-34-71)72-35-19-8-20-36-72)104-84-59-80-86(61-94(84)114-96-57-79(58-97(115-95)100(96)104)110(73-37-21-9-22-38-73)74-39-23-10-24-40-74)107-87-53-77(108(69-29-13-5-14-30-69)70-31-15-6-16-32-70)54-91-98(87)102(80)82-52-68(106-4)46-48-89(82)111(91)75-41-25-11-26-42-75/h5-62,107H,1-3H3
• InChIKey: ZNNRQKSNWMWKAS-UHFFFAOYSA-N
• XLogP: 20.61
• TPSA: 78.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1472.15
LogP ≤ 5	20.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 42-isocyano-12,38-diphenyl-15,25,35-tris(N-phenylanilino)-18-(2,4,6-trimethylphenyl)-22,28-dioxa-12,18,32,38-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile?

The IUPAC name of 42-isocyano-12,38-diphenyl-15,25,35-tris(N-phenylanilino)-18-(2,4,6-trimethylphenyl)-22,28-dioxa-12,18,32,38-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile (CID 162713920) is 42-isocyano-12,38-diphenyl-15,25,35-tris(N-phenylanilino)-18-(2,4,6-trimethylphenyl)-22,28-dioxa-12,18,32,38-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile.

What is the SMILES notation for 42-isocyano-12,38-diphenyl-15,25,35-tris(N-phenylanilino)-18-(2,4,6-trimethylphenyl)-22,28-dioxa-12,18,32,38-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile?

The canonical SMILES for 42-isocyano-12,38-diphenyl-15,25,35-tris(N-phenylanilino)-18-(2,4,6-trimethylphenyl)-22,28-dioxa-12,18,32,38-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile is [C-]#[N+]c1ccc2c(c1)B1c3cc4c(cc3Nc3cc(N(c5ccccc5)c5ccccc5)cc(c31)N2c1ccccc1)Oc1cc(N(c2ccccc2)c2ccccc2)cc2c1B4c1cc3c(cc1O2)N(c1c(C)cc(C)cc1C)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc(C#N)ccc1N2c1ccccc1.

What is the InChIKey of 42-isocyano-12,38-diphenyl-15,25,35-tris(N-phenylanilino)-18-(2,4,6-trimethylphenyl)-22,28-dioxa-12,18,32,38-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile?

The InChIKey is ZNNRQKSNWMWKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H68B3N9O2/c1-64-49-65(2)101(66(3)50-64)113-90-62-95-85(60-83(90)103-81-51-67(63-105)45-47-88(81)112(76-43-27-12-28-44-76)92-55-78(56-93(113)99(92)103)109(71-33-17-7-18-34-71)72-35-19-8-20-36-72)104-84-59-80-86(61-94(84)114-96-57-79(58-97(115-95)100(96)104)110(73-37-21-9-22-38-73)74-39-23-10-24-40-74)107-87-53-77(108(69-29-13-5-14-30-69)70-31-15-6-16-32-70)54-91-98(87)102(80)82-52-68(106-4)46-48-89(82)111(91)75-41-25-11-26-42-75/h5-62,107H,1-3H3.

What are the key properties of 42-isocyano-12,38-diphenyl-15,25,35-tris(N-phenylanilino)-18-(2,4,6-trimethylphenyl)-22,28-dioxa-12,18,32,38-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile?

42-isocyano-12,38-diphenyl-15,25,35-tris(N-phenylanilino)-18-(2,4,6-trimethylphenyl)-22,28-dioxa-12,18,32,38-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile has a molecular weight of 1472.15 g/mol, XLogP of 20.61, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 42-isocyano-12,38-diphenyl-15,25,35-tris(N-phenylanilino)-18-(2,4,6-trimethylphenyl)-22,28-dioxa-12,18,32,38-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(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile is sourced from PubChem (CID 162713920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).