32,33-dimethyl-40-phenyl-47-[2,4,6-tri(propan-2-yl)phenyl]-1,15,29,40-tetraza-8,22,36,47-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37(50),38,41,43,45,48,51(56),52,54-tetracosaene

C71H58B4N4 — CID 163452420

About 32,33-dimethyl-40-phenyl-47-[2,4,6-tri(propan-2-yl)phenyl]-1,15,29,40-tetraza-8,22,36,47-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37(50),38,41,43,45,48,51(56),52,54-tetracosaene

32,33-dimethyl-40-phenyl-47-[2,4,6-tri(propan-2-yl)phenyl]-1,15,29,40-tetraza-8,22,36,47-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37(50),38,41,43,45,48,51(56),52,54-tetracosaene (PubChem CID 163452420) has the molecular formula C71H58B4N4 and a molecular weight of 1010.52 g/mol. Its IUPAC name is 32,33-dimethyl-40-phenyl-47-[2,4,6-tri(propan-2-yl)phenyl]-1,15,29,40-tetraza-8,22,36,47-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37(50),38,41,43,45,48,51(56),52,54-tetracosaene.

Molecular Properties

• Compound Name: 32,33-dimethyl-40-phenyl-47-[2,4,6-tri(propan-2-yl)phenyl]-1,15,29,40-tetraza-8,22,36,47-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37(50),38,41,43,45,48,51(56),52,54-tetracosaene
• PubChem CID: 163452420
• Molecular Formula: C71H58B4N4
• Molecular Weight: 1010.52 g/mol
• Exact Mass: 1010.50
• IUPAC Name: 32,33-dimethyl-40-phenyl-47-[2,4,6-tri(propan-2-yl)phenyl]-1,15,29,40-tetraza-8,22,36,47-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37(50),38,41,43,45,48,51(56),52,54-tetracosaene
• SMILES: Cc1cc2c(cc1C)N1c3ccccc3B3c4ccccc4N4c5ccccc5B5c6ccccc6N6c7cc8c(cc7B2c2c1c3c4c5c26)N(c1ccccc1)c1ccccc1B8c1c(C(C)C)cc(C(C)C)cc1C(C)C
• InChI: InChI=1S/C71H58B4N4/c1-40(2)45-36-47(41(3)4)65(48(37-45)42(5)6)74-49-24-12-17-29-57(49)76(46-22-10-9-11-23-46)63-38-56-64(39-55(63)74)79-61-33-21-16-28-53(61)73-51-26-14-19-31-59(51)77-58-30-18-13-25-50(58)72-52-27-15-20-32-60(52)78-62-35-44(8)43(7)34-54(62)75(56)68-70(78)66(72)69(77)67(73)71(68)79/h9-42H,1-8H3
• InChIKey: WMVIIWKTVCMBAP-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.52
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 32,33-dimethyl-40-phenyl-47-[2,4,6-tri(propan-2-yl)phenyl]-1,15,29,40-tetraza-8,22,36,47-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37(50),38,41,43,45,48,51(56),52,54-tetracosaene?

The IUPAC name of 32,33-dimethyl-40-phenyl-47-[2,4,6-tri(propan-2-yl)phenyl]-1,15,29,40-tetraza-8,22,36,47-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37(50),38,41,43,45,48,51(56),52,54-tetracosaene (CID 163452420) is 32,33-dimethyl-40-phenyl-47-[2,4,6-tri(propan-2-yl)phenyl]-1,15,29,40-tetraza-8,22,36,47-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37(50),38,41,43,45,48,51(56),52,54-tetracosaene.

What is the SMILES notation for 32,33-dimethyl-40-phenyl-47-[2,4,6-tri(propan-2-yl)phenyl]-1,15,29,40-tetraza-8,22,36,47-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37(50),38,41,43,45,48,51(56),52,54-tetracosaene?

The canonical SMILES for 32,33-dimethyl-40-phenyl-47-[2,4,6-tri(propan-2-yl)phenyl]-1,15,29,40-tetraza-8,22,36,47-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37(50),38,41,43,45,48,51(56),52,54-tetracosaene is Cc1cc2c(cc1C)N1c3ccccc3B3c4ccccc4N4c5ccccc5B5c6ccccc6N6c7cc8c(cc7B2c2c1c3c4c5c26)N(c1ccccc1)c1ccccc1B8c1c(C(C)C)cc(C(C)C)cc1C(C)C.

What is the InChIKey of 32,33-dimethyl-40-phenyl-47-[2,4,6-tri(propan-2-yl)phenyl]-1,15,29,40-tetraza-8,22,36,47-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37(50),38,41,43,45,48,51(56),52,54-tetracosaene?

The InChIKey is WMVIIWKTVCMBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H58B4N4/c1-40(2)45-36-47(41(3)4)65(48(37-45)42(5)6)74-49-24-12-17-29-57(49)76(46-22-10-9-11-23-46)63-38-56-64(39-55(63)74)79-61-33-21-16-28-53(61)73-51-26-14-19-31-59(51)77-58-30-18-13-25-50(58)72-52-27-15-20-32-60(52)78-62-35-44(8)43(7)34-54(62)75(56)68-70(78)66(72)69(77)67(73)71(68)79/h9-42H,1-8H3.

What are the key properties of 32,33-dimethyl-40-phenyl-47-[2,4,6-tri(propan-2-yl)phenyl]-1,15,29,40-tetraza-8,22,36,47-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37(50),38,41,43,45,48,51(56),52,54-tetracosaene?

32,33-dimethyl-40-phenyl-47-[2,4,6-tri(propan-2-yl)phenyl]-1,15,29,40-tetraza-8,22,36,47-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37(50),38,41,43,45,48,51(56),52,54-tetracosaene has a molecular weight of 1010.52 g/mol, XLogP of 9.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 32,33-dimethyl-40-phenyl-47-[2,4,6-tri(propan-2-yl)phenyl]-1,15,29,40-tetraza-8,22,36,47-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37(50),38,41,43,45,48,51(56),52,54-tetracosaene is sourced from PubChem (CID 163452420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).