20-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11,11-diphenyl-1,3,10-triaza-11-silahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2,4,6,8,12,14,16(23),17(22),18,20-decaene

C62H41N5OSi — CID 171057403

About 20-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11,11-diphenyl-1,3,10-triaza-11-silahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2,4,6,8,12,14,16(23),17(22),18,20-decaene

20-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11,11-diphenyl-1,3,10-triaza-11-silahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2,4,6,8,12,14,16(23),17(22),18,20-decaene (PubChem CID 171057403) has the molecular formula C62H41N5OSi and a molecular weight of 910.19 g/mol. Its IUPAC name is 20-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11,11-diphenyl-1,3,10-triaza-11-silahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2,4,6,8,12,14,16(23),17(22),18,20-decaene.

Molecular Properties

• Compound Name: 20-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11,11-diphenyl-1,3,10-triaza-11-silahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2,4,6,8,12,14,16(23),17(22),18,20-decaene
• PubChem CID: 171057403
• Molecular Formula: C62H41N5OSi
• Molecular Weight: 910.19 g/mol
• Exact Mass: 909.37
• IUPAC Name: 20-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11,11-diphenyl-1,3,10-triaza-11-silahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2,4,6,8,12,14,16(23),17(22),18,20-decaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cccc7c6n(c5c4)-c4nc5ccccc5n4[Si]7(c4ccccc4)c4ccccc4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C62H41N5OSi/c1-5-20-43(21-6-1)50-30-18-31-51(44-22-7-2-8-23-44)60(50)65-42-64(56-35-15-16-36-57(56)65)45-24-17-25-46(40-45)68-47-38-39-52-53-32-19-37-59-61(53)66(58(52)41-47)62-63-54-33-13-14-34-55(54)67(62)69(59,48-26-9-3-10-27-48)49-28-11-4-12-29-49/h1-41H/i1D,2D,5D,6D,7D,8D,20D,21D,22D,23D
• InChIKey: UQUGFGWKKUAMSK-BFUSBXPDSA-N
• XLogP: 12.11
• TPSA: 40.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.19
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11,11-diphenyl-1,3,10-triaza-11-silahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2,4,6,8,12,14,16(23),17(22),18,20-decaene?

The IUPAC name of 20-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11,11-diphenyl-1,3,10-triaza-11-silahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2,4,6,8,12,14,16(23),17(22),18,20-decaene (CID 171057403) is 20-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11,11-diphenyl-1,3,10-triaza-11-silahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2,4,6,8,12,14,16(23),17(22),18,20-decaene.

What is the SMILES notation for 20-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11,11-diphenyl-1,3,10-triaza-11-silahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2,4,6,8,12,14,16(23),17(22),18,20-decaene?

The canonical SMILES for 20-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11,11-diphenyl-1,3,10-triaza-11-silahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2,4,6,8,12,14,16(23),17(22),18,20-decaene is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cccc7c6n(c5c4)-c4nc5ccccc5n4[Si]7(c4ccccc4)c4ccccc4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 20-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11,11-diphenyl-1,3,10-triaza-11-silahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2,4,6,8,12,14,16(23),17(22),18,20-decaene?

The InChIKey is UQUGFGWKKUAMSK-BFUSBXPDSA-N. The full InChI is InChI=1S/C62H41N5OSi/c1-5-20-43(21-6-1)50-30-18-31-51(44-22-7-2-8-23-44)60(50)65-42-64(56-35-15-16-36-57(56)65)45-24-17-25-46(40-45)68-47-38-39-52-53-32-19-37-59-61(53)66(58(52)41-47)62-63-54-33-13-14-34-55(54)67(62)69(59,48-26-9-3-10-27-48)49-28-11-4-12-29-49/h1-41H/i1D,2D,5D,6D,7D,8D,20D,21D,22D,23D.

What are the key properties of 20-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11,11-diphenyl-1,3,10-triaza-11-silahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2,4,6,8,12,14,16(23),17(22),18,20-decaene?

20-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11,11-diphenyl-1,3,10-triaza-11-silahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2,4,6,8,12,14,16(23),17(22),18,20-decaene has a molecular weight of 910.19 g/mol, XLogP of 12.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11,11-diphenyl-1,3,10-triaza-11-silahexacyclo[10.10.1.02,10.04,9.016,23.017,22]tricosa-2,4,6,8,12,14,16(23),17(22),18,20-decaene is sourced from PubChem (CID 171057403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).