About CID 158069194
CID 158069194 (PubChem CID 158069194) has the molecular formula C139H95Au3N12O4PS2Si2
and a molecular weight of 2739.55 g/mol.
Molecular Properties
| Compound Name | CID 158069194 |
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| PubChem CID | 158069194 |
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| Molecular Formula | C139H95Au3N12O4PS2Si2 |
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| Molecular Weight | 2739.55 g/mol |
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| Exact Mass | 2737.53 |
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| IUPAC Name | — |
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| SMILES | CN1c2ccc(-c3cn(C)c4c3[n-]c[n+]4C)[c-]c2N(c2[c-]c3c4c(ccc3o2)Nc2ccccc2N4[Si](c2ccccc2)c2ccccc2)c2ccccc21.Cn1cnc(-c2csc3cc4c5ccccc5n(-c5[c-]c6c7c(oc6o5)C(C)(C)c5ccccc5C7(C)[Si](c5ccccc5)c5ccccc5)c4[c-]c23)c1.[Au+3].[Au+3].[Au].[c-]1coc2cccc(-c3[c-]c4c(cc3)c3ccccc3n4-c3[c-]c4c(ccc5c6ccccc6n([PH+](c6ccccc6)c6ccccc6)c45)s3)c12 |
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| InChI | InChI=1S/C47H34N3O2SSi.C46H34N7OSi.C46H26N2OPS.3Au/c1-46(2)36-20-12-13-21-37(36)47(3,54(29-15-7-5-8-16-29)30-17-9-6-10-18-30)43-34-25-42(51-45(34)52-44(43)46)50-39-22-14-11-19-31(39)32-24-41-33(23-40(32)50)35(27-53-41)38-26-49(4)28-48-38;1-49-28-34(44-46(49)50(2)29-47-44)30-22-24-39-41(26-30)52(40-21-13-12-20-38(40)51(39)3)43-27-33-42(54-43)25-23-36-45(33)53(37-19-11-10-18-35(37)48-36)55(31-14-6-4-7-15-31)32-16-8-5-9-17-32;1-3-12-31(13-4-1)50(32-14-5-2-6-15-32)48-41-20-10-8-17-35(41)38-24-25-44-39(46(38)48)29-45(51-44)47-40-19-9-7-16-34(40)36-23-22-30(28-42(36)47)33-18-11-21-43-37(33)26-27-49-43;;;/h5-22,24,26-28H,1-4H3;4-25,28-29,48H,1-3H3;1-25,27H;;;/q2*-2;-3;;2*+3/p+1 |
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| InChIKey | UFUDSIDRXDTECW-UHFFFAOYSA-O |
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| XLogP | 30.20 |
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| TPSA | 129.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 163 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2739.55 |
| LogP ≤ 5 | 30.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158069194?
The IUPAC name of CID 158069194 (CID 158069194) is not available.
What is the SMILES notation for CID 158069194?
The canonical SMILES for CID 158069194 is CN1c2ccc(-c3cn(C)c4c3[n-]c[n+]4C)[c-]c2N(c2[c-]c3c4c(ccc3o2)Nc2ccccc2N4[Si](c2ccccc2)c2ccccc2)c2ccccc21.Cn1cnc(-c2csc3cc4c5ccccc5n(-c5[c-]c6c7c(oc6o5)C(C)(C)c5ccccc5C7(C)[Si](c5ccccc5)c5ccccc5)c4[c-]c23)c1.[Au+3].[Au+3].[Au].[c-]1coc2cccc(-c3[c-]c4c(cc3)c3ccccc3n4-c3[c-]c4c(ccc5c6ccccc6n([PH+](c6ccccc6)c6ccccc6)c45)s3)c12.
What is the InChIKey of CID 158069194?
The InChIKey is UFUDSIDRXDTECW-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H34N3O2SSi.C46H34N7OSi.C46H26N2OPS.3Au/c1-46(2)36-20-12-13-21-37(36)47(3,54(29-15-7-5-8-16-29)30-17-9-6-10-18-30)43-34-25-42(51-45(34)52-44(43)46)50-39-22-14-11-19-31(39)32-24-41-33(23-40(32)50)35(27-53-41)38-26-49(4)28-48-38;1-49-28-34(44-46(49)50(2)29-47-44)30-22-24-39-41(26-30)52(40-21-13-12-20-38(40)51(39)3)43-27-33-42(54-43)25-23-36-45(33)53(37-19-11-10-18-35(37)48-36)55(31-14-6-4-7-15-31)32-16-8-5-9-17-32;1-3-12-31(13-4-1)50(32-14-5-2-6-15-32)48-41-20-10-8-17-35(41)38-24-25-44-39(46(38)48)29-45(51-44)47-40-19-9-7-16-34(40)36-23-22-30(28-42(36)47)33-18-11-21-43-37(33)26-27-49-43;;;/h5-22,24,26-28H,1-4H3;4-25,28-29,48H,1-3H3;1-25,27H;;;/q2*-2;-3;;2*+3/p+1.
What are the key properties of CID 158069194?
CID 158069194 has a molecular weight of 2739.55 g/mol, XLogP of 30.20, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158069194 is sourced from PubChem (CID 158069194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).