42-isocyano-38-phenyl-15,25,35-tris(N-phenylanilino)-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(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile

C104H74B3N9O2 — CID 162713874

About 42-isocyano-38-phenyl-15,25,35-tris(N-phenylanilino)-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(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile

42-isocyano-38-phenyl-15,25,35-tris(N-phenylanilino)-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(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile (PubChem CID 162713874) has the molecular formula C104H74B3N9O2 and a molecular weight of 1514.23 g/mol. Its IUPAC name is 42-isocyano-38-phenyl-15,25,35-tris(N-phenylanilino)-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(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile.

Molecular Properties

• Compound Name: 42-isocyano-38-phenyl-15,25,35-tris(N-phenylanilino)-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(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile
• PubChem CID: 162713874
• Molecular Formula: C104H74B3N9O2
• Molecular Weight: 1514.23 g/mol
• Exact Mass: 1513.62
• IUPAC Name: 42-isocyano-38-phenyl-15,25,35-tris(N-phenylanilino)-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(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)N(c1c(C)cc(C)cc1C)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B4c1cc3c(cc1O2)N(c1c(C)cc(C)cc1C)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc(C#N)ccc1O2
• InChI: InChI=1S/C104H74B3N9O2/c1-64-47-66(3)103(67(4)48-64)115-91-61-88-82(105-83-52-71(109-7)44-45-90(83)114(78-41-27-14-28-42-78)93-54-79(53-89(110-88)100(93)105)111(72-29-15-8-16-30-72)73-31-17-9-18-32-73)59-84(91)107-87-60-85-92(62-97(87)118-99-58-81(55-94(115)102(99)107)113(76-37-23-12-24-38-76)77-39-25-13-26-40-77)116(104-68(5)49-65(2)50-69(104)6)95-56-80(112(74-33-19-10-20-34-74)75-35-21-11-22-36-75)57-98-101(95)106(85)86-51-70(63-108)43-46-96(86)117-98/h8-62,110H,1-6H3
• InChIKey: QSVABQLANZGYHI-UHFFFAOYSA-N
• XLogP: 21.54
• TPSA: 78.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1514.23
LogP ≤ 5	21.54
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-38-phenyl-15,25,35-tris(N-phenylanilino)-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(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile?

The IUPAC name of 42-isocyano-38-phenyl-15,25,35-tris(N-phenylanilino)-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(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile (CID 162713874) is 42-isocyano-38-phenyl-15,25,35-tris(N-phenylanilino)-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(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile.

What is the SMILES notation for 42-isocyano-38-phenyl-15,25,35-tris(N-phenylanilino)-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(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile?

The canonical SMILES for 42-isocyano-38-phenyl-15,25,35-tris(N-phenylanilino)-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(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)N(c1c(C)cc(C)cc1C)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B4c1cc3c(cc1O2)N(c1c(C)cc(C)cc1C)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc(C#N)ccc1O2.

What is the InChIKey of 42-isocyano-38-phenyl-15,25,35-tris(N-phenylanilino)-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(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile?

The InChIKey is QSVABQLANZGYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H74B3N9O2/c1-64-47-66(3)103(67(4)48-64)115-91-61-88-82(105-83-52-71(109-7)44-45-90(83)114(78-41-27-14-28-42-78)93-54-79(53-89(110-88)100(93)105)111(72-29-15-8-16-30-72)73-31-17-9-18-32-73)59-84(91)107-87-60-85-92(62-97(87)118-99-58-81(55-94(115)102(99)107)113(76-37-23-12-24-38-76)77-39-25-13-26-40-77)116(104-68(5)49-65(2)50-69(104)6)95-56-80(112(74-33-19-10-20-34-74)75-35-21-11-22-36-75)57-98-101(95)106(85)86-51-70(63-108)43-46-96(86)117-98/h8-62,110H,1-6H3.

What are the key properties of 42-isocyano-38-phenyl-15,25,35-tris(N-phenylanilino)-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(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile?

42-isocyano-38-phenyl-15,25,35-tris(N-phenylanilino)-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(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile has a molecular weight of 1514.23 g/mol, XLogP of 21.54, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 42-isocyano-38-phenyl-15,25,35-tris(N-phenylanilino)-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(48),30,33(50),34,36,39(44),40,42,46-henicosaene-8-carbonitrile is sourced from PubChem (CID 162713874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).