15,25,35-tricyclohexyl-12,38-diphenyl-18,22,28-tris(2,4,6-trimethylphenyl)-12,18,22,28,32,38-hexaza-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),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene

C99H95B3N6 — CID 162714390

About 15,25,35-tricyclohexyl-12,38-diphenyl-18,22,28-tris(2,4,6-trimethylphenyl)-12,18,22,28,32,38-hexaza-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),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene

15,25,35-tricyclohexyl-12,38-diphenyl-18,22,28-tris(2,4,6-trimethylphenyl)-12,18,22,28,32,38-hexaza-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),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene (PubChem CID 162714390) has the molecular formula C99H95B3N6 and a molecular weight of 1401.33 g/mol. Its IUPAC name is 15,25,35-tricyclohexyl-12,38-diphenyl-18,22,28-tris(2,4,6-trimethylphenyl)-12,18,22,28,32,38-hexaza-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),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene.

Molecular Properties

• Compound Name: 15,25,35-tricyclohexyl-12,38-diphenyl-18,22,28-tris(2,4,6-trimethylphenyl)-12,18,22,28,32,38-hexaza-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),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
• PubChem CID: 162714390
• Molecular Formula: C99H95B3N6
• Molecular Weight: 1401.33 g/mol
• Exact Mass: 1400.79
• IUPAC Name: 15,25,35-tricyclohexyl-12,38-diphenyl-18,22,28-tris(2,4,6-trimethylphenyl)-12,18,22,28,32,38-hexaza-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),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
• SMILES: Cc1cc(C)c(N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(C6CCCCC6)cc2c53)B2c3cc5c(cc3N(c3c(C)cc(C)cc3C)c3cc(C6CCCCC6)cc(c32)N4c2c(C)cc(C)cc2C)Nc2cc(C3CCCCC3)cc3c2B5c2ccccc2N3c2ccccc2)c(C)c1
• InChI: InChI=1S/C99H95B3N6/c1-59-43-62(4)97(63(5)44-59)106-86-57-82-78(100-76-39-25-27-41-84(76)104(74-35-21-13-22-36-74)89-50-71(49-83(103-82)94(89)100)68-29-15-10-16-30-68)55-79(86)102-81-56-80-87(58-88(81)108(99-66(8)47-61(3)48-67(99)9)93-54-73(53-92(106)96(93)102)70-33-19-12-20-34-70)107(98-64(6)45-60(2)46-65(98)7)91-52-72(69-31-17-11-18-32-69)51-90-95(91)101(80)77-40-26-28-42-85(77)105(90)75-37-23-14-24-38-75/h13-14,21-28,35-58,68-70,103H,10-12,15-20,29-34H2,1-9H3
• InChIKey: XVLWEJVAQHAOBF-UHFFFAOYSA-N
• XLogP: 21.13
• TPSA: 28.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1401.33
LogP ≤ 5	21.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,25,35-tricyclohexyl-12,38-diphenyl-18,22,28-tris(2,4,6-trimethylphenyl)-12,18,22,28,32,38-hexaza-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),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?

The IUPAC name of 15,25,35-tricyclohexyl-12,38-diphenyl-18,22,28-tris(2,4,6-trimethylphenyl)-12,18,22,28,32,38-hexaza-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),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene (CID 162714390) is 15,25,35-tricyclohexyl-12,38-diphenyl-18,22,28-tris(2,4,6-trimethylphenyl)-12,18,22,28,32,38-hexaza-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),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene.

What is the SMILES notation for 15,25,35-tricyclohexyl-12,38-diphenyl-18,22,28-tris(2,4,6-trimethylphenyl)-12,18,22,28,32,38-hexaza-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),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?

The canonical SMILES for 15,25,35-tricyclohexyl-12,38-diphenyl-18,22,28-tris(2,4,6-trimethylphenyl)-12,18,22,28,32,38-hexaza-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),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene is Cc1cc(C)c(N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(C6CCCCC6)cc2c53)B2c3cc5c(cc3N(c3c(C)cc(C)cc3C)c3cc(C6CCCCC6)cc(c32)N4c2c(C)cc(C)cc2C)Nc2cc(C3CCCCC3)cc3c2B5c2ccccc2N3c2ccccc2)c(C)c1.

What is the InChIKey of 15,25,35-tricyclohexyl-12,38-diphenyl-18,22,28-tris(2,4,6-trimethylphenyl)-12,18,22,28,32,38-hexaza-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),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?

The InChIKey is XVLWEJVAQHAOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H95B3N6/c1-59-43-62(4)97(63(5)44-59)106-86-57-82-78(100-76-39-25-27-41-84(76)104(74-35-21-13-22-36-74)89-50-71(49-83(103-82)94(89)100)68-29-15-10-16-30-68)55-79(86)102-81-56-80-87(58-88(81)108(99-66(8)47-61(3)48-67(99)9)93-54-73(53-92(106)96(93)102)70-33-19-12-20-34-70)107(98-64(6)45-60(2)46-65(98)7)91-52-72(69-31-17-11-18-32-69)51-90-95(91)101(80)77-40-26-28-42-85(77)105(90)75-37-23-14-24-38-75/h13-14,21-28,35-58,68-70,103H,10-12,15-20,29-34H2,1-9H3.

What are the key properties of 15,25,35-tricyclohexyl-12,38-diphenyl-18,22,28-tris(2,4,6-trimethylphenyl)-12,18,22,28,32,38-hexaza-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),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene?

15,25,35-tricyclohexyl-12,38-diphenyl-18,22,28-tris(2,4,6-trimethylphenyl)-12,18,22,28,32,38-hexaza-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),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene has a molecular weight of 1401.33 g/mol, XLogP of 21.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15,25,35-tricyclohexyl-12,38-diphenyl-18,22,28-tris(2,4,6-trimethylphenyl)-12,18,22,28,32,38-hexaza-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),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene is sourced from PubChem (CID 162714390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).