12,18,28-tris(2,6-diphenylphenyl)-15,25-diphenyl-22-triphenylen-2-yl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene

C114H74B2N4 — CID 168843458

About 12,18,28-tris(2,6-diphenylphenyl)-15,25-diphenyl-22-triphenylen-2-yl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene

12,18,28-tris(2,6-diphenylphenyl)-15,25-diphenyl-22-triphenylen-2-yl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene (PubChem CID 168843458) has the molecular formula C114H74B2N4 and a molecular weight of 1521.50 g/mol. Its IUPAC name is 12,18,28-tris(2,6-diphenylphenyl)-15,25-diphenyl-22-triphenylen-2-yl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 12,18,28-tris(2,6-diphenylphenyl)-15,25-diphenyl-22-triphenylen-2-yl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
• PubChem CID: 168843458
• Molecular Formula: C114H74B2N4
• Molecular Weight: 1521.50 g/mol
• Exact Mass: 1520.61
• IUPAC Name: 12,18,28-tris(2,6-diphenylphenyl)-15,25-diphenyl-22-triphenylen-2-yl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
• SMILES: c1ccc(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2ccccc2)c2ccccc2B4c2cc4c(cc2N3c2ccc3c5ccccc5c5ccccc5c3c2)N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2cc(-c3ccccc3)cc3c2B4c2ccccc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc1
• InChI: InChI=1S/C114H74B2N4/c1-9-36-75(37-10-1)83-68-106-110-107(69-83)118(112-86(77-40-13-3-14-41-77)56-33-57-87(112)78-42-15-4-16-43-78)102-64-31-29-62-98(102)115(110)100-73-101-105(74-104(100)117(106)85-66-67-96-94-54-26-25-52-92(94)93-53-27-28-55-95(93)97(96)72-85)120(114-90(81-48-21-7-22-49-81)60-35-61-91(114)82-50-23-8-24-51-82)109-71-84(76-38-11-2-12-39-76)70-108-111(109)116(101)99-63-30-32-65-103(99)119(108)113-88(79-44-17-5-18-45-79)58-34-59-89(113)80-46-19-6-20-47-80/h1-74H
• InChIKey: DLQQBJCKSKMIAN-UHFFFAOYSA-N
• XLogP: 26.65
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1521.50
LogP ≤ 5	26.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,18,28-tris(2,6-diphenylphenyl)-15,25-diphenyl-22-triphenylen-2-yl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene?

The IUPAC name of 12,18,28-tris(2,6-diphenylphenyl)-15,25-diphenyl-22-triphenylen-2-yl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene (CID 168843458) is 12,18,28-tris(2,6-diphenylphenyl)-15,25-diphenyl-22-triphenylen-2-yl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene.

What is the SMILES notation for 12,18,28-tris(2,6-diphenylphenyl)-15,25-diphenyl-22-triphenylen-2-yl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene?

The canonical SMILES for 12,18,28-tris(2,6-diphenylphenyl)-15,25-diphenyl-22-triphenylen-2-yl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene is c1ccc(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cccc2-c2ccccc2)c2ccccc2B4c2cc4c(cc2N3c2ccc3c5ccccc5c5ccccc5c3c2)N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2cc(-c3ccccc3)cc3c2B4c2ccccc2N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc1.

What is the InChIKey of 12,18,28-tris(2,6-diphenylphenyl)-15,25-diphenyl-22-triphenylen-2-yl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene?

The InChIKey is DLQQBJCKSKMIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H74B2N4/c1-9-36-75(37-10-1)83-68-106-110-107(69-83)118(112-86(77-40-13-3-14-41-77)56-33-57-87(112)78-42-15-4-16-43-78)102-64-31-29-62-98(102)115(110)100-73-101-105(74-104(100)117(106)85-66-67-96-94-54-26-25-52-92(94)93-53-27-28-55-95(93)97(96)72-85)120(114-90(81-48-21-7-22-49-81)60-35-61-91(114)82-50-23-8-24-51-82)109-71-84(76-38-11-2-12-39-76)70-108-111(109)116(101)99-63-30-32-65-103(99)119(108)113-88(79-44-17-5-18-45-79)58-34-59-89(113)80-46-19-6-20-47-80/h1-74H.

What are the key properties of 12,18,28-tris(2,6-diphenylphenyl)-15,25-diphenyl-22-triphenylen-2-yl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene?

12,18,28-tris(2,6-diphenylphenyl)-15,25-diphenyl-22-triphenylen-2-yl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene has a molecular weight of 1521.50 g/mol, XLogP of 26.65, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18,28-tris(2,6-diphenylphenyl)-15,25-diphenyl-22-triphenylen-2-yl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene is sourced from PubChem (CID 168843458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).