22,28,33-tri(phenanthren-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.03,16.04,9.010,15.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3(16),4,6,8,10,12,14,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene

C84H47BN2 — CID 176876099

About 22,28,33-tri(phenanthren-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.03,16.04,9.010,15.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3(16),4,6,8,10,12,14,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene

22,28,33-tri(phenanthren-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.03,16.04,9.010,15.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3(16),4,6,8,10,12,14,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene (PubChem CID 176876099) has the molecular formula C84H47BN2 and a molecular weight of 1095.13 g/mol. Its IUPAC name is 22,28,33-tri(phenanthren-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.03,16.04,9.010,15.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3(16),4,6,8,10,12,14,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene.

Molecular Properties

• Compound Name: 22,28,33-tri(phenanthren-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.03,16.04,9.010,15.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3(16),4,6,8,10,12,14,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene
• PubChem CID: 176876099
• Molecular Formula: C84H47BN2
• Molecular Weight: 1095.13 g/mol
• Exact Mass: 1094.38
• IUPAC Name: 22,28,33-tri(phenanthren-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.03,16.04,9.010,15.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3(16),4,6,8,10,12,14,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene
• SMILES: c1cc2c3c(c1)-n1c4c(cc(-c5cc6ccccc6c6ccccc56)cc4c4ccc5c6ccccc6c6ccccc6c5c41)B3c1cc(-c3cc4ccccc4c4ccccc34)cc3c4cc(-c5cc6ccccc6c6ccccc56)ccc4n-2c13
• InChI: InChI=1S/C84H47BN2/c1-4-21-54-48(18-1)40-69(63-30-12-7-24-57(54)63)51-36-39-77-72(43-51)74-45-53(71-42-50-20-3-6-23-56(50)59-26-9-14-32-65(59)71)46-75-82(74)86(77)78-34-17-35-79-81(78)85(75)76-47-52(70-41-49-19-2-5-22-55(49)58-25-8-13-31-64(58)70)44-73-68-38-37-67-62-29-11-10-27-60(62)61-28-15-16-33-66(61)80(67)84(68)87(79)83(73)76/h1-47H
• InChIKey: IKEAOFABUHXKQS-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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22,28,33-tri(phenanthren-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.03,16.04,9.010,15.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3(16),4,6,8,10,12,14,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene?

The IUPAC name of 22,28,33-tri(phenanthren-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.03,16.04,9.010,15.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3(16),4,6,8,10,12,14,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene (CID 176876099) is 22,28,33-tri(phenanthren-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.03,16.04,9.010,15.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3(16),4,6,8,10,12,14,17,20(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(phenanthren-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.03,16.04,9.010,15.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3(16),4,6,8,10,12,14,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene?

The canonical SMILES for 22,28,33-tri(phenanthren-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.03,16.04,9.010,15.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3(16),4,6,8,10,12,14,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene is c1cc2c3c(c1)-n1c4c(cc(-c5cc6ccccc6c6ccccc56)cc4c4ccc5c6ccccc6c6ccccc6c5c41)B3c1cc(-c3cc4ccccc4c4ccccc34)cc3c4cc(-c5cc6ccccc6c6ccccc56)ccc4n-2c13.

What is the InChIKey of 22,28,33-tri(phenanthren-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.03,16.04,9.010,15.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3(16),4,6,8,10,12,14,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene?

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

What are the key properties of 22,28,33-tri(phenanthren-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.03,16.04,9.010,15.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3(16),4,6,8,10,12,14,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene?

22,28,33-tri(phenanthren-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.03,16.04,9.010,15.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3(16),4,6,8,10,12,14,17,20(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(phenanthren-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.03,16.04,9.010,15.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3(16),4,6,8,10,12,14,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene is sourced from PubChem (CID 176876099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).