N,N-bis(4-methylphenyl)-30,43-diphenyl-11,19-di(propan-2-yl)-8,22,30,43-tetraza-1,15,29-triboradodecacyclo[33.7.1.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.031,36.037,42]tritetraconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,31(36),32,34,37,39,41-octadecaen-33-amine

C68H54B3N5 — CID 159009368

About N,N-bis(4-methylphenyl)-30,43-diphenyl-11,19-di(propan-2-yl)-8,22,30,43-tetraza-1,15,29-triboradodecacyclo[33.7.1.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.031,36.037,42]tritetraconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,31(36),32,34,37,39,41-octadecaen-33-amine

N,N-bis(4-methylphenyl)-30,43-diphenyl-11,19-di(propan-2-yl)-8,22,30,43-tetraza-1,15,29-triboradodecacyclo[33.7.1.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.031,36.037,42]tritetraconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,31(36),32,34,37,39,41-octadecaen-33-amine (PubChem CID 159009368) has the molecular formula C68H54B3N5 and a molecular weight of 973.65 g/mol. Its IUPAC name is N,N-bis(4-methylphenyl)-30,43-diphenyl-11,19-di(propan-2-yl)-8,22,30,43-tetraza-1,15,29-triboradodecacyclo[33.7.1.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.031,36.037,42]tritetraconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,31(36),32,34,37,39,41-octadecaen-33-amine.

Molecular Properties

• Compound Name: N,N-bis(4-methylphenyl)-30,43-diphenyl-11,19-di(propan-2-yl)-8,22,30,43-tetraza-1,15,29-triboradodecacyclo[33.7.1.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.031,36.037,42]tritetraconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,31(36),32,34,37,39,41-octadecaen-33-amine
• PubChem CID: 159009368
• Molecular Formula: C68H54B3N5
• Molecular Weight: 973.65 g/mol
• Exact Mass: 973.47
• IUPAC Name: N,N-bis(4-methylphenyl)-30,43-diphenyl-11,19-di(propan-2-yl)-8,22,30,43-tetraza-1,15,29-triboradodecacyclo[33.7.1.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.031,36.037,42]tritetraconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,31(36),32,34,37,39,41-octadecaen-33-amine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(c2ccccc2)B2c5ccccc5N5c6cc(C(C)C)ccc6B6c7ccc(C(C)C)cc7N7c8ccccc8B(c8c-4c2c5c6c87)N3c2ccccc2)cc1
• InChI: InChI=1S/C68H54B3N5/c1-41(2)45-29-35-52-58(37-45)73-56-23-15-13-21-54(56)70-64-63-62-60(75(70)49-17-9-7-10-18-49)39-51(72(47-31-25-43(5)26-32-47)48-33-27-44(6)28-34-48)40-61(62)76(50-19-11-8-12-20-50)71-55-22-14-16-24-57(55)74-59-38-46(42(3)4)30-36-53(59)69(52)66(67(64)73)68(74)65(63)71/h7-42H,1-6H3
• InChIKey: HAGKJEMBZHHZLJ-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 16.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.65
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-methylphenyl)-30,43-diphenyl-11,19-di(propan-2-yl)-8,22,30,43-tetraza-1,15,29-triboradodecacyclo[33.7.1.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.031,36.037,42]tritetraconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,31(36),32,34,37,39,41-octadecaen-33-amine?

The IUPAC name of N,N-bis(4-methylphenyl)-30,43-diphenyl-11,19-di(propan-2-yl)-8,22,30,43-tetraza-1,15,29-triboradodecacyclo[33.7.1.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.031,36.037,42]tritetraconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,31(36),32,34,37,39,41-octadecaen-33-amine (CID 159009368) is N,N-bis(4-methylphenyl)-30,43-diphenyl-11,19-di(propan-2-yl)-8,22,30,43-tetraza-1,15,29-triboradodecacyclo[33.7.1.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.031,36.037,42]tritetraconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,31(36),32,34,37,39,41-octadecaen-33-amine.

What is the SMILES notation for N,N-bis(4-methylphenyl)-30,43-diphenyl-11,19-di(propan-2-yl)-8,22,30,43-tetraza-1,15,29-triboradodecacyclo[33.7.1.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.031,36.037,42]tritetraconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,31(36),32,34,37,39,41-octadecaen-33-amine?

The canonical SMILES for N,N-bis(4-methylphenyl)-30,43-diphenyl-11,19-di(propan-2-yl)-8,22,30,43-tetraza-1,15,29-triboradodecacyclo[33.7.1.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.031,36.037,42]tritetraconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,31(36),32,34,37,39,41-octadecaen-33-amine is Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(c2ccccc2)B2c5ccccc5N5c6cc(C(C)C)ccc6B6c7ccc(C(C)C)cc7N7c8ccccc8B(c8c-4c2c5c6c87)N3c2ccccc2)cc1.

What is the InChIKey of N,N-bis(4-methylphenyl)-30,43-diphenyl-11,19-di(propan-2-yl)-8,22,30,43-tetraza-1,15,29-triboradodecacyclo[33.7.1.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.031,36.037,42]tritetraconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,31(36),32,34,37,39,41-octadecaen-33-amine?

The InChIKey is HAGKJEMBZHHZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54B3N5/c1-41(2)45-29-35-52-58(37-45)73-56-23-15-13-21-54(56)70-64-63-62-60(75(70)49-17-9-7-10-18-49)39-51(72(47-31-25-43(5)26-32-47)48-33-27-44(6)28-34-48)40-61(62)76(50-19-11-8-12-20-50)71-55-22-14-16-24-57(55)74-59-38-46(42(3)4)30-36-53(59)69(52)66(67(64)73)68(74)65(63)71/h7-42H,1-6H3.

What are the key properties of N,N-bis(4-methylphenyl)-30,43-diphenyl-11,19-di(propan-2-yl)-8,22,30,43-tetraza-1,15,29-triboradodecacyclo[33.7.1.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.031,36.037,42]tritetraconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,31(36),32,34,37,39,41-octadecaen-33-amine?

N,N-bis(4-methylphenyl)-30,43-diphenyl-11,19-di(propan-2-yl)-8,22,30,43-tetraza-1,15,29-triboradodecacyclo[33.7.1.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.031,36.037,42]tritetraconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,31(36),32,34,37,39,41-octadecaen-33-amine has a molecular weight of 973.65 g/mol, XLogP of 12.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-methylphenyl)-30,43-diphenyl-11,19-di(propan-2-yl)-8,22,30,43-tetraza-1,15,29-triboradodecacyclo[33.7.1.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.031,36.037,42]tritetraconta-2,4,6,9(14),10,12,16(21),17,19,23,25,27,31(36),32,34,37,39,41-octadecaen-33-amine is sourced from PubChem (CID 159009368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).