13,24,42,49-tetrakis(4-methylphenyl)-9,28,38,53-tetraza-2,35-diboraheptadecacyclo[34.18.0.02,18.03,8.04,53.09,17.010,15.016,21.019,35.020,28.022,27.029,34.033,38.037,45.039,44.046,54.047,52]tetrapentaconta-1(36),3,5,7,10(15),11,13,16,18,20,22(27),23,25,29,31,33,37(45),39(44),40,42,46(54),47(52),48,50-tetracosaene

C76H46B2N4 — CID 174026118

About 13,24,42,49-tetrakis(4-methylphenyl)-9,28,38,53-tetraza-2,35-diboraheptadecacyclo[34.18.0.02,18.03,8.04,53.09,17.010,15.016,21.019,35.020,28.022,27.029,34.033,38.037,45.039,44.046,54.047,52]tetrapentaconta-1(36),3,5,7,10(15),11,13,16,18,20,22(27),23,25,29,31,33,37(45),39(44),40,42,46(54),47(52),48,50-tetracosaene

13,24,42,49-tetrakis(4-methylphenyl)-9,28,38,53-tetraza-2,35-diboraheptadecacyclo[34.18.0.02,18.03,8.04,53.09,17.010,15.016,21.019,35.020,28.022,27.029,34.033,38.037,45.039,44.046,54.047,52]tetrapentaconta-1(36),3,5,7,10(15),11,13,16,18,20,22(27),23,25,29,31,33,37(45),39(44),40,42,46(54),47(52),48,50-tetracosaene (PubChem CID 174026118) has the molecular formula C76H46B2N4 and a molecular weight of 1036.86 g/mol. Its IUPAC name is 13,24,42,49-tetrakis(4-methylphenyl)-9,28,38,53-tetraza-2,35-diboraheptadecacyclo[34.18.0.02,18.03,8.04,53.09,17.010,15.016,21.019,35.020,28.022,27.029,34.033,38.037,45.039,44.046,54.047,52]tetrapentaconta-1(36),3,5,7,10(15),11,13,16,18,20,22(27),23,25,29,31,33,37(45),39(44),40,42,46(54),47(52),48,50-tetracosaene.

Molecular Properties

• Compound Name: 13,24,42,49-tetrakis(4-methylphenyl)-9,28,38,53-tetraza-2,35-diboraheptadecacyclo[34.18.0.02,18.03,8.04,53.09,17.010,15.016,21.019,35.020,28.022,27.029,34.033,38.037,45.039,44.046,54.047,52]tetrapentaconta-1(36),3,5,7,10(15),11,13,16,18,20,22(27),23,25,29,31,33,37(45),39(44),40,42,46(54),47(52),48,50-tetracosaene
• PubChem CID: 174026118
• Molecular Formula: C76H46B2N4
• Molecular Weight: 1036.86 g/mol
• Exact Mass: 1036.39
• IUPAC Name: 13,24,42,49-tetrakis(4-methylphenyl)-9,28,38,53-tetraza-2,35-diboraheptadecacyclo[34.18.0.02,18.03,8.04,53.09,17.010,15.016,21.019,35.020,28.022,27.029,34.033,38.037,45.039,44.046,54.047,52]tetrapentaconta-1(36),3,5,7,10(15),11,13,16,18,20,22(27),23,25,29,31,33,37(45),39(44),40,42,46(54),47(52),48,50-tetracosaene
• SMILES: Cc1ccc(-c2ccc3c(c2)c2c4c5cc(-c6ccc(C)cc6)ccc5n5c4c4c6c2n3-c2cccc3c2B6c2c6c7c(c8cc(-c9ccc(C)cc9)ccc8n7-c7cccc-5c7B46)c4c5cc(-c6ccc(C)cc6)ccc5n-3c24)cc1
• InChI: InChI=1S/C76H46B2N4/c1-39-11-19-43(20-12-39)47-27-31-55-51(35-47)63-64-52-36-48(44-21-13-40(2)14-22-44)28-32-56(52)80-61-9-6-10-62-68(61)78-70(74(64)80)69-73(63)79(55)59-7-5-8-60-67(59)77(69)71-72(78)76-66(54-38-50(30-34-58(54)82(62)76)46-25-17-42(4)18-26-46)65-53-37-49(45-23-15-41(3)16-24-45)29-33-57(53)81(60)75(65)71/h5-38H,1-4H3
• InChIKey: DSEJMOIAIQHFIX-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.86
LogP ≤ 5	14.58
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 13,24,42,49-tetrakis(4-methylphenyl)-9,28,38,53-tetraza-2,35-diboraheptadecacyclo[34.18.0.02,18.03,8.04,53.09,17.010,15.016,21.019,35.020,28.022,27.029,34.033,38.037,45.039,44.046,54.047,52]tetrapentaconta-1(36),3,5,7,10(15),11,13,16,18,20,22(27),23,25,29,31,33,37(45),39(44),40,42,46(54),47(52),48,50-tetracosaene?

The IUPAC name of 13,24,42,49-tetrakis(4-methylphenyl)-9,28,38,53-tetraza-2,35-diboraheptadecacyclo[34.18.0.02,18.03,8.04,53.09,17.010,15.016,21.019,35.020,28.022,27.029,34.033,38.037,45.039,44.046,54.047,52]tetrapentaconta-1(36),3,5,7,10(15),11,13,16,18,20,22(27),23,25,29,31,33,37(45),39(44),40,42,46(54),47(52),48,50-tetracosaene (CID 174026118) is 13,24,42,49-tetrakis(4-methylphenyl)-9,28,38,53-tetraza-2,35-diboraheptadecacyclo[34.18.0.02,18.03,8.04,53.09,17.010,15.016,21.019,35.020,28.022,27.029,34.033,38.037,45.039,44.046,54.047,52]tetrapentaconta-1(36),3,5,7,10(15),11,13,16,18,20,22(27),23,25,29,31,33,37(45),39(44),40,42,46(54),47(52),48,50-tetracosaene.

What is the SMILES notation for 13,24,42,49-tetrakis(4-methylphenyl)-9,28,38,53-tetraza-2,35-diboraheptadecacyclo[34.18.0.02,18.03,8.04,53.09,17.010,15.016,21.019,35.020,28.022,27.029,34.033,38.037,45.039,44.046,54.047,52]tetrapentaconta-1(36),3,5,7,10(15),11,13,16,18,20,22(27),23,25,29,31,33,37(45),39(44),40,42,46(54),47(52),48,50-tetracosaene?

The canonical SMILES for 13,24,42,49-tetrakis(4-methylphenyl)-9,28,38,53-tetraza-2,35-diboraheptadecacyclo[34.18.0.02,18.03,8.04,53.09,17.010,15.016,21.019,35.020,28.022,27.029,34.033,38.037,45.039,44.046,54.047,52]tetrapentaconta-1(36),3,5,7,10(15),11,13,16,18,20,22(27),23,25,29,31,33,37(45),39(44),40,42,46(54),47(52),48,50-tetracosaene is Cc1ccc(-c2ccc3c(c2)c2c4c5cc(-c6ccc(C)cc6)ccc5n5c4c4c6c2n3-c2cccc3c2B6c2c6c7c(c8cc(-c9ccc(C)cc9)ccc8n7-c7cccc-5c7B46)c4c5cc(-c6ccc(C)cc6)ccc5n-3c24)cc1.

What is the InChIKey of 13,24,42,49-tetrakis(4-methylphenyl)-9,28,38,53-tetraza-2,35-diboraheptadecacyclo[34.18.0.02,18.03,8.04,53.09,17.010,15.016,21.019,35.020,28.022,27.029,34.033,38.037,45.039,44.046,54.047,52]tetrapentaconta-1(36),3,5,7,10(15),11,13,16,18,20,22(27),23,25,29,31,33,37(45),39(44),40,42,46(54),47(52),48,50-tetracosaene?

The InChIKey is DSEJMOIAIQHFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H46B2N4/c1-39-11-19-43(20-12-39)47-27-31-55-51(35-47)63-64-52-36-48(44-21-13-40(2)14-22-44)28-32-56(52)80-61-9-6-10-62-68(61)78-70(74(64)80)69-73(63)79(55)59-7-5-8-60-67(59)77(69)71-72(78)76-66(54-38-50(30-34-58(54)82(62)76)46-25-17-42(4)18-26-46)65-53-37-49(45-23-15-41(3)16-24-45)29-33-57(53)81(60)75(65)71/h5-38H,1-4H3.

What are the key properties of 13,24,42,49-tetrakis(4-methylphenyl)-9,28,38,53-tetraza-2,35-diboraheptadecacyclo[34.18.0.02,18.03,8.04,53.09,17.010,15.016,21.019,35.020,28.022,27.029,34.033,38.037,45.039,44.046,54.047,52]tetrapentaconta-1(36),3,5,7,10(15),11,13,16,18,20,22(27),23,25,29,31,33,37(45),39(44),40,42,46(54),47(52),48,50-tetracosaene?

13,24,42,49-tetrakis(4-methylphenyl)-9,28,38,53-tetraza-2,35-diboraheptadecacyclo[34.18.0.02,18.03,8.04,53.09,17.010,15.016,21.019,35.020,28.022,27.029,34.033,38.037,45.039,44.046,54.047,52]tetrapentaconta-1(36),3,5,7,10(15),11,13,16,18,20,22(27),23,25,29,31,33,37(45),39(44),40,42,46(54),47(52),48,50-tetracosaene has a molecular weight of 1036.86 g/mol, XLogP of 14.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13,24,42,49-tetrakis(4-methylphenyl)-9,28,38,53-tetraza-2,35-diboraheptadecacyclo[34.18.0.02,18.03,8.04,53.09,17.010,15.016,21.019,35.020,28.022,27.029,34.033,38.037,45.039,44.046,54.047,52]tetrapentaconta-1(36),3,5,7,10(15),11,13,16,18,20,22(27),23,25,29,31,33,37(45),39(44),40,42,46(54),47(52),48,50-tetracosaene is sourced from PubChem (CID 174026118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).