[10,10-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]benzo[b][1,4]benzoxasilin-4-yl]-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-diphenylsilane

C62H45N5OSi2 — CID 167413430

About [10,10-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]benzo[b][1,4]benzoxasilin-4-yl]-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-diphenylsilane

[10,10-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]benzo[b][1,4]benzoxasilin-4-yl]-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-diphenylsilane (PubChem CID 167413430) has the molecular formula C62H45N5OSi2 and a molecular weight of 941.30 g/mol. Its IUPAC name is [10,10-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]benzo[b][1,4]benzoxasilin-4-yl]-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-diphenylsilane.

Molecular Properties

• Compound Name: [10,10-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]benzo[b][1,4]benzoxasilin-4-yl]-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-diphenylsilane
• PubChem CID: 167413430
• Molecular Formula: C62H45N5OSi2
• Molecular Weight: 941.30 g/mol
• Exact Mass: 940.37
• IUPAC Name: [10,10-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]benzo[b][1,4]benzoxasilin-4-yl]-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-diphenylsilane
• SMILES: [2H]C([2H])([2H])c1cccc2c1nc1n(-c3cc([Si](c4ccccc4)(c4ccccc4)c4ccc5c(c4)-c4ccccc4-c4ccccc4-c4ncncc4-5)c4c(c3)[Si](C([2H])([2H])[2H])(C([2H])([2H])[2H])c3ccccc3O4)c3ccccc3n21
• InChI: InChI=1S/C62H45N5OSi2/c1-40-19-18-30-54-59(40)65-62-66(52-28-14-15-29-53(52)67(54)62)41-35-57-61(68-55-31-16-17-32-56(55)69(57,2)3)58(36-41)70(42-20-6-4-7-21-42,43-22-8-5-9-23-43)44-33-34-48-50(37-44)47-26-11-10-24-45(47)46-25-12-13-27-49(46)60-51(48)38-63-39-64-60/h4-39H,1-3H3/b46-45-,50-47-,51-48-,60-49+/i1D3,2D3,3D3
• InChIKey: RPQUDSYSWWCVLH-WSYBVZDKSA-N
• XLogP: 10.82
• TPSA: 57.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.30
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10,10-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]benzo[b][1,4]benzoxasilin-4-yl]-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-diphenylsilane?

The IUPAC name of [10,10-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]benzo[b][1,4]benzoxasilin-4-yl]-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-diphenylsilane (CID 167413430) is [10,10-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]benzo[b][1,4]benzoxasilin-4-yl]-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-diphenylsilane.

What is the SMILES notation for [10,10-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]benzo[b][1,4]benzoxasilin-4-yl]-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-diphenylsilane?

The canonical SMILES for [10,10-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]benzo[b][1,4]benzoxasilin-4-yl]-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-diphenylsilane is [2H]C([2H])([2H])c1cccc2c1nc1n(-c3cc([Si](c4ccccc4)(c4ccccc4)c4ccc5c(c4)-c4ccccc4-c4ccccc4-c4ncncc4-5)c4c(c3)[Si](C([2H])([2H])[2H])(C([2H])([2H])[2H])c3ccccc3O4)c3ccccc3n21.

What is the InChIKey of [10,10-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]benzo[b][1,4]benzoxasilin-4-yl]-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-diphenylsilane?

The InChIKey is RPQUDSYSWWCVLH-WSYBVZDKSA-N. The full InChI is InChI=1S/C62H45N5OSi2/c1-40-19-18-30-54-59(40)65-62-66(52-28-14-15-29-53(52)67(54)62)41-35-57-61(68-55-31-16-17-32-56(55)69(57,2)3)58(36-41)70(42-20-6-4-7-21-42,43-22-8-5-9-23-43)44-33-34-48-50(37-44)47-26-11-10-24-45(47)46-25-12-13-27-49(46)60-51(48)38-63-39-64-60/h4-39H,1-3H3/b46-45-,50-47-,51-48-,60-49+/i1D3,2D3,3D3.

What are the key properties of [10,10-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]benzo[b][1,4]benzoxasilin-4-yl]-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-diphenylsilane?

[10,10-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]benzo[b][1,4]benzoxasilin-4-yl]-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-diphenylsilane has a molecular weight of 941.30 g/mol, XLogP of 10.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [10,10-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]benzo[b][1,4]benzoxasilin-4-yl]-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-diphenylsilane is sourced from PubChem (CID 167413430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).