CID 171046794

C84H72N4OSi — CID 171046794

About CID 171046794

CID 171046794 (PubChem CID 171046794) has the molecular formula C84H72N4OSi and a molecular weight of 1210.79 g/mol.

Molecular Properties

• Compound Name: CID 171046794
• PubChem CID: 171046794
• Molecular Formula: C84H72N4OSi
• Molecular Weight: 1210.79 g/mol
• Exact Mass: 1209.73
• IUPAC Name: —
• SMILES: [2H]c1c([2H])c([2H])c([Si](CCc2cc3c4c(c2)n(-c2cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c2)[c-][n+]4-c2c(cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc2C(C)(C)C)-c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c([2H])c([2H])c2-3)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C84H72N4OSi/c1-56-26-24-27-57(2)80(56)59-50-74-70-39-21-19-37-68(70)67-36-18-20-38-69(67)73-48-58(45-47-90(64-30-12-9-13-31-64,65-32-14-10-15-33-65)66-34-16-11-17-35-66)49-78-82(73)87(81(74)75(51-59)84(6,7)8)55-86(78)61-28-25-29-62(53-61)89-63-42-43-72-71-40-22-23-41-76(71)88(77(72)54-63)79-52-60(44-46-85-79)83(3,4)5/h9-44,46,48-54H,45,47H2,1-8H3/i1D3,2D3,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,30D,31D,32D,33D,34D,35D,36D,37D,38D,39D
• InChIKey: YPLOOIREWOLHMO-XBKVYTSTSA-N
• XLogP: 18.90
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1210.79
LogP ≤ 5	18.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 171046794?

The IUPAC name of CID 171046794 (CID 171046794) is not available.

What is the SMILES notation for CID 171046794?

The canonical SMILES for CID 171046794 is [2H]c1c([2H])c([2H])c([Si](CCc2cc3c4c(c2)n(-c2cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c2)[c-][n+]4-c2c(cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc2C(C)(C)C)-c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c([2H])c([2H])c2-3)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of CID 171046794?

The InChIKey is YPLOOIREWOLHMO-XBKVYTSTSA-N. The full InChI is InChI=1S/C84H72N4OSi/c1-56-26-24-27-57(2)80(56)59-50-74-70-39-21-19-37-68(70)67-36-18-20-38-69(67)73-48-58(45-47-90(64-30-12-9-13-31-64,65-32-14-10-15-33-65)66-34-16-11-17-35-66)49-78-82(73)87(81(74)75(51-59)84(6,7)8)55-86(78)61-28-25-29-62(53-61)89-63-42-43-72-71-40-22-23-41-76(71)88(77(72)54-63)79-52-60(44-46-85-79)83(3,4)5/h9-44,46,48-54H,45,47H2,1-8H3/i1D3,2D3,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,30D,31D,32D,33D,34D,35D,36D,37D,38D,39D.

What are the key properties of CID 171046794?

CID 171046794 has a molecular weight of 1210.79 g/mol, XLogP of 18.90, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171046794 is sourced from PubChem (CID 171046794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).