22,28,33-tri(anthracen-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.04,17.05,10.011,16.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene

C84H47BN2 — CID 176876053

About 22,28,33-tri(anthracen-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.04,17.05,10.011,16.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene

22,28,33-tri(anthracen-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.04,17.05,10.011,16.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene (PubChem CID 176876053) has the molecular formula C84H47BN2 and a molecular weight of 1095.13 g/mol. Its IUPAC name is 22,28,33-tri(anthracen-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.04,17.05,10.011,16.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene.

Molecular Properties

• Compound Name: 22,28,33-tri(anthracen-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.04,17.05,10.011,16.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene
• PubChem CID: 176876053
• Molecular Formula: C84H47BN2
• Molecular Weight: 1095.13 g/mol
• Exact Mass: 1094.38
• IUPAC Name: 22,28,33-tri(anthracen-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.04,17.05,10.011,16.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene
• SMILES: c1cc2c3c(c1)-n1c4cc5c6ccccc6c6ccccc6c5cc4c4cc(-c5c6ccccc6cc6ccccc56)cc(c41)B3c1cc(-c3c4ccccc4cc4ccccc34)cc3c4cc(-c5c6ccccc6cc6ccccc56)ccc4n-2c13
• InChI: InChI=1S/C84H47BN2/c1-7-24-57-48(18-1)38-49-19-2-8-25-58(49)79(57)54-36-37-75-69(41-54)71-42-55(80-59-26-9-3-20-50(59)39-51-21-4-10-27-60(51)80)44-73-83(71)86(75)76-34-17-35-77-82(76)85(73)74-45-56(81-61-28-11-5-22-52(61)40-53-23-6-12-29-62(53)81)43-72-70-46-67-65-32-15-13-30-63(65)64-31-14-16-33-66(64)68(67)47-78(70)87(77)84(72)74/h1-47H
• InChIKey: QSHAJKSPOJJDRA-UHFFFAOYSA-N
• XLogP: 20.40
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.13
LogP ≤ 5	20.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of 22,28,33-tri(anthracen-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.04,17.05,10.011,16.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene?

The IUPAC name of 22,28,33-tri(anthracen-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.04,17.05,10.011,16.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene (CID 176876053) is 22,28,33-tri(anthracen-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.04,17.05,10.011,16.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene.

What is the SMILES notation for 22,28,33-tri(anthracen-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.04,17.05,10.011,16.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene?

The canonical SMILES for 22,28,33-tri(anthracen-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.04,17.05,10.011,16.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene is c1cc2c3c(c1)-n1c4cc5c6ccccc6c6ccccc6c5cc4c4cc(-c5c6ccccc6cc6ccccc56)cc(c41)B3c1cc(-c3c4ccccc4cc4ccccc34)cc3c4cc(-c5c6ccccc6cc6ccccc56)ccc4n-2c13.

What is the InChIKey of 22,28,33-tri(anthracen-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.04,17.05,10.011,16.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene?

The InChIKey is QSHAJKSPOJJDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H47BN2/c1-7-24-57-48(18-1)38-49-19-2-8-25-58(49)79(57)54-36-37-75-69(41-54)71-42-55(80-59-26-9-3-20-50(59)39-51-21-4-10-27-60(51)80)44-73-83(71)86(75)76-34-17-35-77-82(76)85(73)74-45-56(81-61-28-11-5-22-52(61)40-53-23-6-12-29-62(53)81)43-72-70-46-67-65-32-15-13-30-63(65)64-31-14-16-33-66(64)68(67)47-78(70)87(77)84(72)74/h1-47H.

What are the key properties of 22,28,33-tri(anthracen-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.04,17.05,10.011,16.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene?

22,28,33-tri(anthracen-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.04,17.05,10.011,16.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene has a molecular weight of 1095.13 g/mol, XLogP of 20.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 22,28,33-tri(anthracen-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.04,17.05,10.011,16.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene is sourced from PubChem (CID 176876053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).