About CID 161201231
CID 161201231 (PubChem CID 161201231) has the molecular formula C125H162F3N35O5S2W10-10
and a molecular weight of 4194.44 g/mol.
Molecular Properties
| Compound Name | CID 161201231 |
|---|
| PubChem CID | 161201231 |
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| Molecular Formula | C125H162F3N35O5S2W10-10 |
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| Molecular Weight | 4194.44 g/mol |
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| Exact Mass | 4193.80 |
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| IUPAC Name | — |
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| SMILES | C.C.C.C.C.C.C.C.C.CC#N.CC(F)(F)F.CS(C)(=O)=O.Cc1c[c-]cnc1.Cc1c[c-]n[c-]c1.Cc1ccc(C)nn1.Cc1ccnnc1.Cc1ccno1.Cc1cn[c-]nc1.Cc1cncc(C)n1.Cc1cncc2nccnc12.Cc1cnccn1.Cc1n[c-]n[c-]n1.Cc1nc(C)nc(C)n1.Cc1ncco1.Cc1nccs1.Cn1c[c-]c2[c-]nccc21.Cn1ccc(=O)c2cccnc21.Cn1ccc2[c-]cccc21.Cn1ccc2cnc[c-]c21.Cn1nnc2ccccc21.[W].[W].[W].[W].[W].[W].[W].[W].[W].[W] |
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| InChI | InChI=1S/C9H8N2O.C9H8N.C8H7N3.C8H7N2.C8H6N2.C7H7N3.C6H9N3.2C6H8N2.C6H5N.C6H6N.C5H5N2.2C5H6N2.C4H3N3.2C4H5NO.C4H5NS.C2H3F3.C2H3N.C2H6O2S.9CH4.10W/c1-11-6-4-8(12)7-3-2-5-10-9(7)11;1-10-7-6-8-4-2-3-5-9(8)10;1-6-4-9-5-7-8(6)11-3-2-10-7;2*1-10-5-3-7-6-9-4-2-8(7)10;1-10-7-5-3-2-4-6(7)8-9-10;1-4-7-5(2)9-6(3)8-4;1-5-3-7-4-6(2)8-5;1-5-3-4-6(2)8-7-5;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-2-3-6-7-4-5;1-4-6-2-5-3-7-4;1-4-5-2-3-6-4;1-4-2-3-5-6-4;1-4-5-2-3-6-4;1-2(3,4)5;1-2-3;1-5(2,3)4;;;;;;;;;;;;;;;;;;;/h2-6H,1H3;2-3,5-7H,1H3;2-5H,1H3;3-6H,1H3;2,4-5H,1H3;2-5H,1H3;1-3H3;2*3-4H,1-2H3;2-3H,1H3;3-5H,1H3;2-3H,1H3;2*2-4H,1H3;1H3;3*2-3H,1H3;1H3;1H3;1-2H3;9*1H4;;;;;;;;;;/q;-1;;-1;-2;;;;;-2;2*-1;;;-2;;;;;;;;;;;;;;;;;;;;;;;;; |
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| InChIKey | LVPMGUXPDYEAPR-UHFFFAOYSA-N |
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| XLogP | 25.74 |
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| TPSA | 499.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 41 |
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| Rotatable Bonds | |
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| Heavy Atoms | 180 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 4194.44 |
| LogP ≤ 5 | 25.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 41 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 161201231?
The IUPAC name of CID 161201231 (CID 161201231) is not available.
What is the SMILES notation for CID 161201231?
The canonical SMILES for CID 161201231 is C.C.C.C.C.C.C.C.C.CC#N.CC(F)(F)F.CS(C)(=O)=O.Cc1c[c-]cnc1.Cc1c[c-]n[c-]c1.Cc1ccc(C)nn1.Cc1ccnnc1.Cc1ccno1.Cc1cn[c-]nc1.Cc1cncc(C)n1.Cc1cncc2nccnc12.Cc1cnccn1.Cc1n[c-]n[c-]n1.Cc1nc(C)nc(C)n1.Cc1ncco1.Cc1nccs1.Cn1c[c-]c2[c-]nccc21.Cn1ccc(=O)c2cccnc21.Cn1ccc2[c-]cccc21.Cn1ccc2cnc[c-]c21.Cn1nnc2ccccc21.[W].[W].[W].[W].[W].[W].[W].[W].[W].[W].
What is the InChIKey of CID 161201231?
The InChIKey is LVPMGUXPDYEAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O.C9H8N.C8H7N3.C8H7N2.C8H6N2.C7H7N3.C6H9N3.2C6H8N2.C6H5N.C6H6N.C5H5N2.2C5H6N2.C4H3N3.2C4H5NO.C4H5NS.C2H3F3.C2H3N.C2H6O2S.9CH4.10W/c1-11-6-4-8(12)7-3-2-5-10-9(7)11;1-10-7-6-8-4-2-3-5-9(8)10;1-6-4-9-5-7-8(6)11-3-2-10-7;2*1-10-5-3-7-6-9-4-2-8(7)10;1-10-7-5-3-2-4-6(7)8-9-10;1-4-7-5(2)9-6(3)8-4;1-5-3-7-4-6(2)8-5;1-5-3-4-6(2)8-7-5;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-2-3-6-7-4-5;1-4-6-2-5-3-7-4;1-4-5-2-3-6-4;1-4-2-3-5-6-4;1-4-5-2-3-6-4;1-2(3,4)5;1-2-3;1-5(2,3)4;;;;;;;;;;;;;;;;;;;/h2-6H,1H3;2-3,5-7H,1H3;2-5H,1H3;3-6H,1H3;2,4-5H,1H3;2-5H,1H3;1-3H3;2*3-4H,1-2H3;2-3H,1H3;3-5H,1H3;2-3H,1H3;2*2-4H,1H3;1H3;3*2-3H,1H3;1H3;1H3;1-2H3;9*1H4;;;;;;;;;;/q;-1;;-1;-2;;;;;-2;2*-1;;;-2;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 161201231?
CID 161201231 has a molecular weight of 4194.44 g/mol, XLogP of 25.74, 0 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161201231 is sourced from PubChem (CID 161201231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).