About CID 157190076
CID 157190076 (PubChem CID 157190076) has the molecular formula C132H233N43O6S5Y12-12
and a molecular weight of 3745.82 g/mol.
Molecular Properties
| Compound Name | CID 157190076 |
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| PubChem CID | 157190076 |
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| Molecular Formula | C132H233N43O6S5Y12-12 |
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| Molecular Weight | 3745.82 g/mol |
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| Exact Mass | 3743.66 |
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| IUPAC Name | — |
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| SMILES | CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1CCOC1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccncn1.Cc1cnccn1.Cc1cncnc1.Cc1n[c-]n(C)n1.Cc1n[c-]nn1C.Cc1n[c-]no1.Cc1n[c-]ns1.Cc1n[c-]on1.Cc1n[c-]sn1.Cc1nn[c-]o1.Cc1nn[c-]s1.Cn1cccn1.Cn1cccn1.Cn1ccnc1.Cn1ccnc1.Cn1cncn1.[CH3-].[CH3-].[CH3-].[CH3-].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].c1cnoc1.c1cnsc1.c1cocn1.c1cscn1 |
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| InChI | InChI=1S/2C6H7N.4C5H6N2.C5H10O.2C4H6N3.4C4H6N2.C3H5N3.3C3H3N2O.3C3H3N2S.2C3H3NO.2C3H3NS.17C2H6.4CH3.12Y/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-5-3-2-4-6-7-5;1-5-2-3-6-4-5;1-4-5-3-7(2)6-4;1-4-5-3-6-7(4)2;2*1-6-3-2-5-4-6;2*1-6-4-2-3-5-6;1-6-3-4-2-5-6;1-3-5-4-2-6-3;1-3-4-2-6-5-3;1-3-4-2-5-6-3;1-3-5-4-2-6-3;1-3-4-2-6-5-3;1-3-4-2-5-6-3;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;17*1-2;;;;;;;;;;;;;;;;/h2*2-5H,1H3;4*2-4H,1H3;5H,2-4H2,1H3;2*1-2H3;4*2-4H,1H3;2-3H,1H3;6*1H3;4*1-3H;17*1-2H3;4*1H3;;;;;;;;;;;;/q;;;;;;;2*-1;;;;;;6*-1;;;;;;;;;;;;;;;;;;;;;;4*-1;;;;;;;;;;;; |
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| InChIKey | ARHFBDISRDORNI-UHFFFAOYSA-N |
|---|
| XLogP | 33.63 |
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| TPSA | 573.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 54 |
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| Rotatable Bonds | |
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| Heavy Atoms | 198 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3745.82 |
| LogP ≤ 5 | 33.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 54 |
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 157190076?
The IUPAC name of CID 157190076 (CID 157190076) is not available.
What is the SMILES notation for CID 157190076?
The canonical SMILES for CID 157190076 is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1CCOC1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccncn1.Cc1cnccn1.Cc1cncnc1.Cc1n[c-]n(C)n1.Cc1n[c-]nn1C.Cc1n[c-]no1.Cc1n[c-]ns1.Cc1n[c-]on1.Cc1n[c-]sn1.Cc1nn[c-]o1.Cc1nn[c-]s1.Cn1cccn1.Cn1cccn1.Cn1ccnc1.Cn1ccnc1.Cn1cncn1.[CH3-].[CH3-].[CH3-].[CH3-].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.
What is the InChIKey of CID 157190076?
The InChIKey is ARHFBDISRDORNI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7N.4C5H6N2.C5H10O.2C4H6N3.4C4H6N2.C3H5N3.3C3H3N2O.3C3H3N2S.2C3H3NO.2C3H3NS.17C2H6.4CH3.12Y/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-5-3-2-4-6-7-5;1-5-2-3-6-4-5;1-4-5-3-7(2)6-4;1-4-5-3-6-7(4)2;2*1-6-3-2-5-4-6;2*1-6-4-2-3-5-6;1-6-3-4-2-5-6;1-3-5-4-2-6-3;1-3-4-2-6-5-3;1-3-4-2-5-6-3;1-3-5-4-2-6-3;1-3-4-2-6-5-3;1-3-4-2-5-6-3;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;17*1-2;;;;;;;;;;;;;;;;/h2*2-5H,1H3;4*2-4H,1H3;5H,2-4H2,1H3;2*1-2H3;4*2-4H,1H3;2-3H,1H3;6*1H3;4*1-3H;17*1-2H3;4*1H3;;;;;;;;;;;;/q;;;;;;;2*-1;;;;;;6*-1;;;;;;;;;;;;;;;;;;;;;;4*-1;;;;;;;;;;;;.
What are the key properties of CID 157190076?
CID 157190076 has a molecular weight of 3745.82 g/mol, XLogP of 33.63, 0 rotatable bonds, 0 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157190076 is sourced from PubChem (CID 157190076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).