[5,28-bis(trimethylsilyl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,7.08,43.09,22.010,15.016,21.031,36.037,45.042,44]pentatetraconta-2(7),3,5,8(43),9(22),10,12,14,16,18,20,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaen-33-yl]-trimethylsilane

C₅₁H₄₇BN₂Si₃ — CID 176876024

About [5,28-bis(trimethylsilyl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,7.08,43.09,22.010,15.016,21.031,36.037,45.042,44]pentatetraconta-2(7),3,5,8(43),9(22),10,12,14,16,18,20,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaen-33-yl]-trimethylsilane

[5,28-bis(trimethylsilyl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,7.08,43.09,22.010,15.016,21.031,36.037,45.042,44]pentatetraconta-2(7),3,5,8(43),9(22),10,12,14,16,18,20,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaen-33-yl]-trimethylsilane (PubChem CID 176876024) has the molecular formula C₅₁H₄₇BN₂Si₃ and a molecular weight of 783.02 g/mol. Its IUPAC name is [5,28-bis(trimethylsilyl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,7.08,43.09,22.010,15.016,21.031,36.037,45.042,44]pentatetraconta-2(7),3,5,8(43),9(22),10,12,14,16,18,20,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaen-33-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [5,28-bis(trimethylsilyl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,7.08,43.09,22.010,15.016,21.031,36.037,45.042,44]pentatetraconta-2(7),3,5,8(43),9(22),10,12,14,16,18,20,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaen-33-yl]-trimethylsilane
• PubChem CID: 176876024
• Molecular Formula: C₅₁H₄₇BN₂Si₃
• Molecular Weight: 783.02 g/mol
• Exact Mass: 782.31
• IUPAC Name: [5,28-bis(trimethylsilyl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,7.08,43.09,22.010,15.016,21.031,36.037,45.042,44]pentatetraconta-2(7),3,5,8(43),9(22),10,12,14,16,18,20,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaen-33-yl]-trimethylsilane
• SMILES: C[Si](C)(C)c1ccc2c(c1)c1cc([Si](C)(C)C)cc3c1n2-c1cccc2c1B3c1cc3c4ccccc4c4ccccc4c3c3c4cc([Si](C)(C)C)ccc4n-2c13
• InChI: InChI=1S/C51H47BN2Si3/c1-55(2,3)30-21-23-43-37(25-30)39-27-32(57(7,8)9)28-41-50(39)53(43)45-19-14-20-46-49(45)52(41)42-29-38-35-17-11-10-15-33(35)34-16-12-13-18-36(34)47(38)48-40-26-31(56(4,5)6)22-24-44(40)54(46)51(42)48/h10-29H,1-9H3
• InChIKey: KQNGBGVGQQIGHK-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.02
LogP ≤ 5	10.12
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 [5,28-bis(trimethylsilyl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,7.08,43.09,22.010,15.016,21.031,36.037,45.042,44]pentatetraconta-2(7),3,5,8(43),9(22),10,12,14,16,18,20,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaen-33-yl]-trimethylsilane?

The IUPAC name of [5,28-bis(trimethylsilyl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,7.08,43.09,22.010,15.016,21.031,36.037,45.042,44]pentatetraconta-2(7),3,5,8(43),9(22),10,12,14,16,18,20,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaen-33-yl]-trimethylsilane (CID 176876024) is [5,28-bis(trimethylsilyl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,7.08,43.09,22.010,15.016,21.031,36.037,45.042,44]pentatetraconta-2(7),3,5,8(43),9(22),10,12,14,16,18,20,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaen-33-yl]-trimethylsilane.

What is the SMILES notation for [5,28-bis(trimethylsilyl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,7.08,43.09,22.010,15.016,21.031,36.037,45.042,44]pentatetraconta-2(7),3,5,8(43),9(22),10,12,14,16,18,20,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaen-33-yl]-trimethylsilane?

The canonical SMILES for [5,28-bis(trimethylsilyl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,7.08,43.09,22.010,15.016,21.031,36.037,45.042,44]pentatetraconta-2(7),3,5,8(43),9(22),10,12,14,16,18,20,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaen-33-yl]-trimethylsilane is C[Si](C)(C)c1ccc2c(c1)c1cc([Si](C)(C)C)cc3c1n2-c1cccc2c1B3c1cc3c4ccccc4c4ccccc4c3c3c4cc([Si](C)(C)C)ccc4n-2c13.

What is the InChIKey of [5,28-bis(trimethylsilyl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,7.08,43.09,22.010,15.016,21.031,36.037,45.042,44]pentatetraconta-2(7),3,5,8(43),9(22),10,12,14,16,18,20,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaen-33-yl]-trimethylsilane?

The InChIKey is KQNGBGVGQQIGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47BN2Si3/c1-55(2,3)30-21-23-43-37(25-30)39-27-32(57(7,8)9)28-41-50(39)53(43)45-19-14-20-46-49(45)52(41)42-29-38-35-17-11-10-15-33(35)34-16-12-13-18-36(34)47(38)48-40-26-31(56(4,5)6)22-24-44(40)54(46)51(42)48/h10-29H,1-9H3.

What are the key properties of [5,28-bis(trimethylsilyl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,7.08,43.09,22.010,15.016,21.031,36.037,45.042,44]pentatetraconta-2(7),3,5,8(43),9(22),10,12,14,16,18,20,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaen-33-yl]-trimethylsilane?

[5,28-bis(trimethylsilyl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,7.08,43.09,22.010,15.016,21.031,36.037,45.042,44]pentatetraconta-2(7),3,5,8(43),9(22),10,12,14,16,18,20,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaen-33-yl]-trimethylsilane has a molecular weight of 783.02 g/mol, XLogP of 10.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [5,28-bis(trimethylsilyl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,7.08,43.09,22.010,15.016,21.031,36.037,45.042,44]pentatetraconta-2(7),3,5,8(43),9(22),10,12,14,16,18,20,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaen-33-yl]-trimethylsilane is sourced from PubChem (CID 176876024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176876024 — identifiers, structure, computed properties (public domain)

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