27-(3,5-diphenylphenyl)-N,N-diphenyl-2,27-diaza-1-boratridecacyclo[24.23.1.12,13.03,12.06,11.014,19.022,50.028,49.030,47.032,45.033,38.039,44.021,51]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(50),23,25,28,30,32(45),33,35,37,39,41,43,46,48-tetracosaen-24-amine;(3Z)-penta-1,3-diene

C83H56BN3 — CID 156896419

About 27-(3,5-diphenylphenyl)-N,N-diphenyl-2,27-diaza-1-boratridecacyclo[24.23.1.12,13.03,12.06,11.014,19.022,50.028,49.030,47.032,45.033,38.039,44.021,51]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(50),23,25,28,30,32(45),33,35,37,39,41,43,46,48-tetracosaen-24-amine;(3Z)-penta-1,3-diene

27-(3,5-diphenylphenyl)-N,N-diphenyl-2,27-diaza-1-boratridecacyclo[24.23.1.12,13.03,12.06,11.014,19.022,50.028,49.030,47.032,45.033,38.039,44.021,51]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(50),23,25,28,30,32(45),33,35,37,39,41,43,46,48-tetracosaen-24-amine;(3Z)-penta-1,3-diene (PubChem CID 156896419) has the molecular formula C83H56BN3 and a molecular weight of 1106.19 g/mol. Its IUPAC name is 27-(3,5-diphenylphenyl)-N,N-diphenyl-2,27-diaza-1-boratridecacyclo[24.23.1.12,13.03,12.06,11.014,19.022,50.028,49.030,47.032,45.033,38.039,44.021,51]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(50),23,25,28,30,32(45),33,35,37,39,41,43,46,48-tetracosaen-24-amine;(3Z)-penta-1,3-diene.

Molecular Properties

• Compound Name: 27-(3,5-diphenylphenyl)-N,N-diphenyl-2,27-diaza-1-boratridecacyclo[24.23.1.12,13.03,12.06,11.014,19.022,50.028,49.030,47.032,45.033,38.039,44.021,51]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(50),23,25,28,30,32(45),33,35,37,39,41,43,46,48-tetracosaen-24-amine;(3Z)-penta-1,3-diene
• PubChem CID: 156896419
• Molecular Formula: C83H56BN3
• Molecular Weight: 1106.19 g/mol
• Exact Mass: 1105.46
• IUPAC Name: 27-(3,5-diphenylphenyl)-N,N-diphenyl-2,27-diaza-1-boratridecacyclo[24.23.1.12,13.03,12.06,11.014,19.022,50.028,49.030,47.032,45.033,38.039,44.021,51]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(50),23,25,28,30,32(45),33,35,37,39,41,43,46,48-tetracosaen-24-amine;(3Z)-penta-1,3-diene
• SMILES: C=C/C=C\C.c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc5cc6c7ccccc7c7ccccc7c6cc5cc4B4c5c(cc(N(c6ccccc6)c6ccccc6)cc53)-c3cc5ccccc5c5c6c7ccccc7ccc6n4c35)c2)cc1
• InChI: InChI=1S/C78H48BN3.C5H8/c1-5-21-49(22-6-1)53-39-54(50-23-7-2-8-24-50)41-59(40-53)81-73-46-56-44-68-66-36-20-18-34-64(66)63-33-17-19-35-65(63)67(68)43-55(56)45-71(73)79-77-69(47-60(48-74(77)81)80(57-27-9-3-10-28-57)58-29-11-4-12-30-58)70-42-52-26-14-16-32-62(52)76-75-61-31-15-13-25-51(61)37-38-72(75)82(79)78(70)76;1-3-5-4-2/h1-48H;3-5H,1H2,2H3/b;5-4-
• InChIKey: DCQZFOSETWUCOU-GUHKXDMSSA-N
• XLogP: 21.68
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1106.19
LogP ≤ 5	21.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 27-(3,5-diphenylphenyl)-N,N-diphenyl-2,27-diaza-1-boratridecacyclo[24.23.1.12,13.03,12.06,11.014,19.022,50.028,49.030,47.032,45.033,38.039,44.021,51]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(50),23,25,28,30,32(45),33,35,37,39,41,43,46,48-tetracosaen-24-amine;(3Z)-penta-1,3-diene?

The IUPAC name of 27-(3,5-diphenylphenyl)-N,N-diphenyl-2,27-diaza-1-boratridecacyclo[24.23.1.12,13.03,12.06,11.014,19.022,50.028,49.030,47.032,45.033,38.039,44.021,51]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(50),23,25,28,30,32(45),33,35,37,39,41,43,46,48-tetracosaen-24-amine;(3Z)-penta-1,3-diene (CID 156896419) is 27-(3,5-diphenylphenyl)-N,N-diphenyl-2,27-diaza-1-boratridecacyclo[24.23.1.12,13.03,12.06,11.014,19.022,50.028,49.030,47.032,45.033,38.039,44.021,51]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(50),23,25,28,30,32(45),33,35,37,39,41,43,46,48-tetracosaen-24-amine;(3Z)-penta-1,3-diene.

What is the SMILES notation for 27-(3,5-diphenylphenyl)-N,N-diphenyl-2,27-diaza-1-boratridecacyclo[24.23.1.12,13.03,12.06,11.014,19.022,50.028,49.030,47.032,45.033,38.039,44.021,51]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(50),23,25,28,30,32(45),33,35,37,39,41,43,46,48-tetracosaen-24-amine;(3Z)-penta-1,3-diene?

The canonical SMILES for 27-(3,5-diphenylphenyl)-N,N-diphenyl-2,27-diaza-1-boratridecacyclo[24.23.1.12,13.03,12.06,11.014,19.022,50.028,49.030,47.032,45.033,38.039,44.021,51]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(50),23,25,28,30,32(45),33,35,37,39,41,43,46,48-tetracosaen-24-amine;(3Z)-penta-1,3-diene is C=C/C=C\C.c1ccc(-c2cc(-c3ccccc3)cc(N3c4cc5cc6c7ccccc7c7ccccc7c6cc5cc4B4c5c(cc(N(c6ccccc6)c6ccccc6)cc53)-c3cc5ccccc5c5c6c7ccccc7ccc6n4c35)c2)cc1.

What is the InChIKey of 27-(3,5-diphenylphenyl)-N,N-diphenyl-2,27-diaza-1-boratridecacyclo[24.23.1.12,13.03,12.06,11.014,19.022,50.028,49.030,47.032,45.033,38.039,44.021,51]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(50),23,25,28,30,32(45),33,35,37,39,41,43,46,48-tetracosaen-24-amine;(3Z)-penta-1,3-diene?

The InChIKey is DCQZFOSETWUCOU-GUHKXDMSSA-N. The full InChI is InChI=1S/C78H48BN3.C5H8/c1-5-21-49(22-6-1)53-39-54(50-23-7-2-8-24-50)41-59(40-53)81-73-46-56-44-68-66-36-20-18-34-64(66)63-33-17-19-35-65(63)67(68)43-55(56)45-71(73)79-77-69(47-60(48-74(77)81)80(57-27-9-3-10-28-57)58-29-11-4-12-30-58)70-42-52-26-14-16-32-62(52)76-75-61-31-15-13-25-51(61)37-38-72(75)82(79)78(70)76;1-3-5-4-2/h1-48H;3-5H,1H2,2H3/b;5-4-.

What are the key properties of 27-(3,5-diphenylphenyl)-N,N-diphenyl-2,27-diaza-1-boratridecacyclo[24.23.1.12,13.03,12.06,11.014,19.022,50.028,49.030,47.032,45.033,38.039,44.021,51]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(50),23,25,28,30,32(45),33,35,37,39,41,43,46,48-tetracosaen-24-amine;(3Z)-penta-1,3-diene?

27-(3,5-diphenylphenyl)-N,N-diphenyl-2,27-diaza-1-boratridecacyclo[24.23.1.12,13.03,12.06,11.014,19.022,50.028,49.030,47.032,45.033,38.039,44.021,51]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(50),23,25,28,30,32(45),33,35,37,39,41,43,46,48-tetracosaen-24-amine;(3Z)-penta-1,3-diene has a molecular weight of 1106.19 g/mol, XLogP of 21.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(3,5-diphenylphenyl)-N,N-diphenyl-2,27-diaza-1-boratridecacyclo[24.23.1.12,13.03,12.06,11.014,19.022,50.028,49.030,47.032,45.033,38.039,44.021,51]henpentaconta-3(12),4,6,8,10,13(51),14,16,18,20,22(50),23,25,28,30,32(45),33,35,37,39,41,43,46,48-tetracosaen-24-amine;(3Z)-penta-1,3-diene is sourced from PubChem (CID 156896419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).