About CID 158262094
CID 158262094 (PubChem CID 158262094) has the molecular formula C123H115ClF9KN19O4S5-
and a molecular weight of 2329.27 g/mol.
Molecular Properties
| Compound Name | CID 158262094 |
|---|
| PubChem CID | 158262094 |
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| Molecular Formula | C123H115ClF9KN19O4S5- |
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| Molecular Weight | 2329.27 g/mol |
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| Exact Mass | 2326.72 |
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| IUPAC Name | — |
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| SMILES | CC1=N[CH-]N(c2ccccc2)S1.CC1=Nc2ccc(C)cc2C1.CC1NC=C(c2ccncc2)S1.CC1NC=C(c2ccncc2)S1.Cc1cc(C(F)(F)F)ccn1.Cc1ccc(F)cc1.Cc1ccc2ccccc2c1.Cc1ccc2oc(C)nc2c1.Cc1nc2cc(-c3ccccc3)ccc2o1.Cc1nc2cc(Cl)ccc2o1.Cc1nc2ccc(F)cc2o1.Cc1nc2ccc(F)cc2s1.Cc1nccc(C(F)(F)F)n1.Cc1nnnn1-c1ccccc1.[K+].[SH-] |
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| InChI | InChI=1S/C14H11NO.C11H10.C10H11N.2C9H10N2S.C9H9N2S.C9H9NO.C8H6ClNO.C8H6FNO.C8H6FNS.C8H8N4.C7H6F3N.C7H7F.C6H5F3N2.K.H2S/c1-10-15-13-9-12(7-8-14(13)16-10)11-5-3-2-4-6-11;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-3-4-10-9(5-7)6-8(2)11-10;2*1-7-11-6-9(12-7)8-2-4-10-5-3-8;1-8-10-7-11(12-8)9-5-3-2-4-6-9;1-6-3-4-9-8(5-6)10-7(2)11-9;1-5-10-7-4-6(9)2-3-8(7)11-5;2*1-5-10-7-3-2-6(9)4-8(7)11-5;1-7-9-10-11-12(7)8-5-3-2-4-6-8;1-5-4-6(2-3-11-5)7(8,9)10;1-6-2-4-7(8)5-3-6;1-4-10-3-2-5(11-4)6(7,8)9;;/h2-9H,1H3;2-8H,1H3;3-5H,6H2,1-2H3;2*2-7,11H,1H3;2-7H,1H3;3-5H,1-2H3;3*2-4H,1H3;2-6H,1H3;2-4H,1H3;2-5H,1H3;2-3H,1H3;;1H2/q;;;;;-1;;;;;;;;;+1;/p-1 |
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| InChIKey | MZSYXWQZUZXCSR-UHFFFAOYSA-M |
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| XLogP | 30.72 |
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| TPSA | 277.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 28 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 162 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2329.27 |
| LogP ≤ 5 | 30.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 28 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158262094?
The IUPAC name of CID 158262094 (CID 158262094) is not available.
What is the SMILES notation for CID 158262094?
The canonical SMILES for CID 158262094 is CC1=N[CH-]N(c2ccccc2)S1.CC1=Nc2ccc(C)cc2C1.CC1NC=C(c2ccncc2)S1.CC1NC=C(c2ccncc2)S1.Cc1cc(C(F)(F)F)ccn1.Cc1ccc(F)cc1.Cc1ccc2ccccc2c1.Cc1ccc2oc(C)nc2c1.Cc1nc2cc(-c3ccccc3)ccc2o1.Cc1nc2cc(Cl)ccc2o1.Cc1nc2ccc(F)cc2o1.Cc1nc2ccc(F)cc2s1.Cc1nccc(C(F)(F)F)n1.Cc1nnnn1-c1ccccc1.[K+].[SH-].
What is the InChIKey of CID 158262094?
The InChIKey is MZSYXWQZUZXCSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11NO.C11H10.C10H11N.2C9H10N2S.C9H9N2S.C9H9NO.C8H6ClNO.C8H6FNO.C8H6FNS.C8H8N4.C7H6F3N.C7H7F.C6H5F3N2.K.H2S/c1-10-15-13-9-12(7-8-14(13)16-10)11-5-3-2-4-6-11;1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-3-4-10-9(5-7)6-8(2)11-10;2*1-7-11-6-9(12-7)8-2-4-10-5-3-8;1-8-10-7-11(12-8)9-5-3-2-4-6-9;1-6-3-4-9-8(5-6)10-7(2)11-9;1-5-10-7-4-6(9)2-3-8(7)11-5;2*1-5-10-7-3-2-6(9)4-8(7)11-5;1-7-9-10-11-12(7)8-5-3-2-4-6-8;1-5-4-6(2-3-11-5)7(8,9)10;1-6-2-4-7(8)5-3-6;1-4-10-3-2-5(11-4)6(7,8)9;;/h2-9H,1H3;2-8H,1H3;3-5H,6H2,1-2H3;2*2-7,11H,1H3;2-7H,1H3;3-5H,1-2H3;3*2-4H,1H3;2-6H,1H3;2-4H,1H3;2-5H,1H3;2-3H,1H3;;1H2/q;;;;;-1;;;;;;;;;+1;/p-1.
What are the key properties of CID 158262094?
CID 158262094 has a molecular weight of 2329.27 g/mol, XLogP of 30.72, 5 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158262094 is sourced from PubChem (CID 158262094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).