26-[(1Z)-buta-1,3-dienyl]-N,N-bis(4-phenylphenyl)-2,38-diaza-22-boradodecacyclo[20.20.1.12,13.123,27.03,12.06,11.014,19.028,37.029,34.039,43.021,45.038,44]pentatetraconta-1(42),3(12),4,6,8,10,13(45),14,16,18,20,23(44),24,26,28(37),29,31,33,35,39(43),40-henicosaen-42-amine

C70H44BN3 — CID 177106805

About 26-[(1Z)-buta-1,3-dienyl]-N,N-bis(4-phenylphenyl)-2,38-diaza-22-boradodecacyclo[20.20.1.12,13.123,27.03,12.06,11.014,19.028,37.029,34.039,43.021,45.038,44]pentatetraconta-1(42),3(12),4,6,8,10,13(45),14,16,18,20,23(44),24,26,28(37),29,31,33,35,39(43),40-henicosaen-42-amine

26-[(1Z)-buta-1,3-dienyl]-N,N-bis(4-phenylphenyl)-2,38-diaza-22-boradodecacyclo[20.20.1.12,13.123,27.03,12.06,11.014,19.028,37.029,34.039,43.021,45.038,44]pentatetraconta-1(42),3(12),4,6,8,10,13(45),14,16,18,20,23(44),24,26,28(37),29,31,33,35,39(43),40-henicosaen-42-amine (PubChem CID 177106805) has the molecular formula C70H44BN3 and a molecular weight of 937.96 g/mol. Its IUPAC name is 26-[(1Z)-buta-1,3-dienyl]-N,N-bis(4-phenylphenyl)-2,38-diaza-22-boradodecacyclo[20.20.1.12,13.123,27.03,12.06,11.014,19.028,37.029,34.039,43.021,45.038,44]pentatetraconta-1(42),3(12),4,6,8,10,13(45),14,16,18,20,23(44),24,26,28(37),29,31,33,35,39(43),40-henicosaen-42-amine.

Molecular Properties

• Compound Name: 26-[(1Z)-buta-1,3-dienyl]-N,N-bis(4-phenylphenyl)-2,38-diaza-22-boradodecacyclo[20.20.1.12,13.123,27.03,12.06,11.014,19.028,37.029,34.039,43.021,45.038,44]pentatetraconta-1(42),3(12),4,6,8,10,13(45),14,16,18,20,23(44),24,26,28(37),29,31,33,35,39(43),40-henicosaen-42-amine
• PubChem CID: 177106805
• Molecular Formula: C70H44BN3
• Molecular Weight: 937.96 g/mol
• Exact Mass: 937.36
• IUPAC Name: 26-[(1Z)-buta-1,3-dienyl]-N,N-bis(4-phenylphenyl)-2,38-diaza-22-boradodecacyclo[20.20.1.12,13.123,27.03,12.06,11.014,19.028,37.029,34.039,43.021,45.038,44]pentatetraconta-1(42),3(12),4,6,8,10,13(45),14,16,18,20,23(44),24,26,28(37),29,31,33,35,39(43),40-henicosaen-42-amine
• SMILES: C=C/C=C\c1ccc2c3c1c1c4ccccc4ccc1n3-c1ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)c3c1B2c1cc2ccccc2c2c4c5ccccc5ccc4n-3c12
• InChI: InChI=1S/C70H44BN3/c1-2-3-16-50-31-38-57-68-63(50)64-54-24-13-10-21-48(54)32-39-59(64)73(68)61-41-42-62(72(52-34-27-46(28-35-52)44-17-6-4-7-18-44)53-36-29-47(30-37-53)45-19-8-5-9-20-45)70-67(61)71(57)58-43-51-23-12-15-26-56(51)66-65-55-25-14-11-22-49(55)33-40-60(65)74(70)69(58)66/h2-43H,1H2/b16-3-
• InChIKey: ULOFTPVWTZIURF-XFQLMFQHSA-N
• XLogP: 16.49
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.96
LogP ≤ 5	16.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-[(1Z)-buta-1,3-dienyl]-N,N-bis(4-phenylphenyl)-2,38-diaza-22-boradodecacyclo[20.20.1.12,13.123,27.03,12.06,11.014,19.028,37.029,34.039,43.021,45.038,44]pentatetraconta-1(42),3(12),4,6,8,10,13(45),14,16,18,20,23(44),24,26,28(37),29,31,33,35,39(43),40-henicosaen-42-amine?

The IUPAC name of 26-[(1Z)-buta-1,3-dienyl]-N,N-bis(4-phenylphenyl)-2,38-diaza-22-boradodecacyclo[20.20.1.12,13.123,27.03,12.06,11.014,19.028,37.029,34.039,43.021,45.038,44]pentatetraconta-1(42),3(12),4,6,8,10,13(45),14,16,18,20,23(44),24,26,28(37),29,31,33,35,39(43),40-henicosaen-42-amine (CID 177106805) is 26-[(1Z)-buta-1,3-dienyl]-N,N-bis(4-phenylphenyl)-2,38-diaza-22-boradodecacyclo[20.20.1.12,13.123,27.03,12.06,11.014,19.028,37.029,34.039,43.021,45.038,44]pentatetraconta-1(42),3(12),4,6,8,10,13(45),14,16,18,20,23(44),24,26,28(37),29,31,33,35,39(43),40-henicosaen-42-amine.

What is the SMILES notation for 26-[(1Z)-buta-1,3-dienyl]-N,N-bis(4-phenylphenyl)-2,38-diaza-22-boradodecacyclo[20.20.1.12,13.123,27.03,12.06,11.014,19.028,37.029,34.039,43.021,45.038,44]pentatetraconta-1(42),3(12),4,6,8,10,13(45),14,16,18,20,23(44),24,26,28(37),29,31,33,35,39(43),40-henicosaen-42-amine?

The canonical SMILES for 26-[(1Z)-buta-1,3-dienyl]-N,N-bis(4-phenylphenyl)-2,38-diaza-22-boradodecacyclo[20.20.1.12,13.123,27.03,12.06,11.014,19.028,37.029,34.039,43.021,45.038,44]pentatetraconta-1(42),3(12),4,6,8,10,13(45),14,16,18,20,23(44),24,26,28(37),29,31,33,35,39(43),40-henicosaen-42-amine is C=C/C=C\c1ccc2c3c1c1c4ccccc4ccc1n3-c1ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)c3c1B2c1cc2ccccc2c2c4c5ccccc5ccc4n-3c12.

What is the InChIKey of 26-[(1Z)-buta-1,3-dienyl]-N,N-bis(4-phenylphenyl)-2,38-diaza-22-boradodecacyclo[20.20.1.12,13.123,27.03,12.06,11.014,19.028,37.029,34.039,43.021,45.038,44]pentatetraconta-1(42),3(12),4,6,8,10,13(45),14,16,18,20,23(44),24,26,28(37),29,31,33,35,39(43),40-henicosaen-42-amine?

The InChIKey is ULOFTPVWTZIURF-XFQLMFQHSA-N. The full InChI is InChI=1S/C70H44BN3/c1-2-3-16-50-31-38-57-68-63(50)64-54-24-13-10-21-48(54)32-39-59(64)73(68)61-41-42-62(72(52-34-27-46(28-35-52)44-17-6-4-7-18-44)53-36-29-47(30-37-53)45-19-8-5-9-20-45)70-67(61)71(57)58-43-51-23-12-15-26-56(51)66-65-55-25-14-11-22-49(55)33-40-60(65)74(70)69(58)66/h2-43H,1H2/b16-3-.

What are the key properties of 26-[(1Z)-buta-1,3-dienyl]-N,N-bis(4-phenylphenyl)-2,38-diaza-22-boradodecacyclo[20.20.1.12,13.123,27.03,12.06,11.014,19.028,37.029,34.039,43.021,45.038,44]pentatetraconta-1(42),3(12),4,6,8,10,13(45),14,16,18,20,23(44),24,26,28(37),29,31,33,35,39(43),40-henicosaen-42-amine?

26-[(1Z)-buta-1,3-dienyl]-N,N-bis(4-phenylphenyl)-2,38-diaza-22-boradodecacyclo[20.20.1.12,13.123,27.03,12.06,11.014,19.028,37.029,34.039,43.021,45.038,44]pentatetraconta-1(42),3(12),4,6,8,10,13(45),14,16,18,20,23(44),24,26,28(37),29,31,33,35,39(43),40-henicosaen-42-amine has a molecular weight of 937.96 g/mol, XLogP of 16.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 26-[(1Z)-buta-1,3-dienyl]-N,N-bis(4-phenylphenyl)-2,38-diaza-22-boradodecacyclo[20.20.1.12,13.123,27.03,12.06,11.014,19.028,37.029,34.039,43.021,45.038,44]pentatetraconta-1(42),3(12),4,6,8,10,13(45),14,16,18,20,23(44),24,26,28(37),29,31,33,35,39(43),40-henicosaen-42-amine is sourced from PubChem (CID 177106805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).