CID 171047436

C82H66N4O — CID 171047436

About CID 171047436

CID 171047436 (PubChem CID 171047436) has the molecular formula C82H66N4O and a molecular weight of 1150.62 g/mol.

Molecular Properties

• Compound Name: CID 171047436
• PubChem CID: 171047436
• Molecular Formula: C82H66N4O
• Molecular Weight: 1150.62 g/mol
• Exact Mass: 1149.69
• IUPAC Name: —
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cc4c5c(c3)n(-c3cccc(Oc6ccc7c8ccccc8n(-c8cc(C(C)(C)C)ccn8)c7c6)c3)[c-][n+]5-c3c(cc(-c5c(C([2H])([2H])[2H])cccc5C([2H])([2H])[2H])cc3C(C)(C)C)-c3c([2H])c([2H])c([2H])c([2H])c3-c3c([2H])c([2H])c([2H])c([2H])c3-4)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C82H66N4O/c1-52-23-21-24-53(2)78(52)60-45-71-67-33-17-15-31-65(67)66-32-16-18-34-68(66)72-44-59(58-42-56(54-25-11-9-12-26-54)41-57(43-58)55-27-13-10-14-28-55)47-76-80(72)85(79(71)73(46-60)82(6,7)8)51-84(76)62-29-22-30-63(49-62)87-64-37-38-70-69-35-19-20-36-74(69)86(75(70)50-64)77-48-61(39-40-83-77)81(3,4)5/h9-50H,1-8H3/i1D3,2D3,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,25D,26D,27D,28D,31D,32D,33D,34D,41D,42D,43D
• InChIKey: ZUUGYTOHKVDKGO-QKRDBQSZSA-N
• XLogP: 21.19
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1150.62
LogP ≤ 5	21.19
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 171047436?

The IUPAC name of CID 171047436 (CID 171047436) is not available.

What is the SMILES notation for CID 171047436?

The canonical SMILES for CID 171047436 is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cc4c5c(c3)n(-c3cccc(Oc6ccc7c8ccccc8n(-c8cc(C(C)(C)C)ccn8)c7c6)c3)[c-][n+]5-c3c(cc(-c5c(C([2H])([2H])[2H])cccc5C([2H])([2H])[2H])cc3C(C)(C)C)-c3c([2H])c([2H])c([2H])c([2H])c3-c3c([2H])c([2H])c([2H])c([2H])c3-4)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of CID 171047436?

The InChIKey is ZUUGYTOHKVDKGO-QKRDBQSZSA-N. The full InChI is InChI=1S/C82H66N4O/c1-52-23-21-24-53(2)78(52)60-45-71-67-33-17-15-31-65(67)66-32-16-18-34-68(66)72-44-59(58-42-56(54-25-11-9-12-26-54)41-57(43-58)55-27-13-10-14-28-55)47-76-80(72)85(79(71)73(46-60)82(6,7)8)51-84(76)62-29-22-30-63(49-62)87-64-37-38-70-69-35-19-20-36-74(69)86(75(70)50-64)77-48-61(39-40-83-77)81(3,4)5/h9-50H,1-8H3/i1D3,2D3,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,25D,26D,27D,28D,31D,32D,33D,34D,41D,42D,43D.

What are the key properties of CID 171047436?

CID 171047436 has a molecular weight of 1150.62 g/mol, XLogP of 21.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171047436 is sourced from PubChem (CID 171047436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).