About CID 157138395
CID 157138395 (PubChem CID 157138395) has the molecular formula C136H98N19Pt5-3
and a molecular weight of 2973.80 g/mol.
Molecular Properties
| Compound Name | CID 157138395 |
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| PubChem CID | 157138395 |
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| Molecular Formula | C136H98N19Pt5-3 |
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| Molecular Weight | 2973.80 g/mol |
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| Exact Mass | 2971.65 |
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| IUPAC Name | — |
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| SMILES | [Pt+4].[Pt+4].[Pt+4].[Pt+4].[Pt].[c-]1c2ccc3c1N1[CH-]N(C=C1C=C3)CN1C=C3C=Cc4ccc([c-]c4N3[CH-]1)CC2.[c-]1c2ccc3c1N1[CH-]N(C=C1C=C3)CN1C=C3C=Cc4ccc([c-]c4N3[CH-]1)CCC2.[c-]1c2cccc1-c1cccc(n1)CCN1C=C3C=Cc4ccc([c-]c4N3[CH-]1)CCC2.[c-]1cccc2c1N1[CH-]N(C3(N4C=C5C=Cc6ccc[c-]c6N5[CH-]4)c4ccccc4-c4ccccc43)C=C1C=C2.[c-]1cccc2c1N1[CH-]N(CN3C=C4C=Cc5ccc[c-]c5N4[CH-]3)C=C1C=C2 |
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| InChI | InChI=1S/C35H22N4.C27H22N3.C26H20N4.C25H18N4.C23H16N4.5Pt/c1-7-15-33-25(9-1)17-19-27-21-36(23-38(27)33)35(31-13-5-3-11-29(31)30-12-4-6-14-32(30)35)37-22-28-20-18-26-10-2-8-16-34(26)39(28)24-37;1-4-20-6-2-7-23(16-20)26-9-3-8-24(28-26)14-15-29-18-25-13-12-22-11-10-21(5-1)17-27(22)30(25)19-29;1-2-19-4-6-21-8-10-23-14-27(17-29(23)25(21)12-19)16-28-15-24-11-9-22-7-5-20(3-1)13-26(22)30(24)18-28;1-2-19-4-6-21-8-10-23-14-27(17-29(23)25(21)12-19)15-26-13-22-9-7-20-5-3-18(1)11-24(20)28(22)16-26;1-3-7-22-18(5-1)9-11-20-13-24(16-26(20)22)15-25-14-21-12-10-19-6-2-4-8-23(19)27(21)17-25;;;;;/h1-14,17-24H;2-3,6-13,18-19H,1,4-5,14-15H2;4-11,14-15,17-18H,1-3,16H2;3-10,13-14,16-17H,1-2,15H2;1-6,9-14,16-17H,15H2;;;;;/q-4;-3;3*-4;;4*+4 |
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| InChIKey | FUBXJGDAZZQCAQ-UHFFFAOYSA-N |
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| XLogP | 25.34 |
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| TPSA | 71.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 19 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 160 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 2973.80 |
| LogP ≤ 5 | 25.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 19 |
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 157138395?
The IUPAC name of CID 157138395 (CID 157138395) is not available.
What is the SMILES notation for CID 157138395?
The canonical SMILES for CID 157138395 is [Pt+4].[Pt+4].[Pt+4].[Pt+4].[Pt].[c-]1c2ccc3c1N1[CH-]N(C=C1C=C3)CN1C=C3C=Cc4ccc([c-]c4N3[CH-]1)CC2.[c-]1c2ccc3c1N1[CH-]N(C=C1C=C3)CN1C=C3C=Cc4ccc([c-]c4N3[CH-]1)CCC2.[c-]1c2cccc1-c1cccc(n1)CCN1C=C3C=Cc4ccc([c-]c4N3[CH-]1)CCC2.[c-]1cccc2c1N1[CH-]N(C3(N4C=C5C=Cc6ccc[c-]c6N5[CH-]4)c4ccccc4-c4ccccc43)C=C1C=C2.[c-]1cccc2c1N1[CH-]N(CN3C=C4C=Cc5ccc[c-]c5N4[CH-]3)C=C1C=C2.
What is the InChIKey of CID 157138395?
The InChIKey is FUBXJGDAZZQCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N4.C27H22N3.C26H20N4.C25H18N4.C23H16N4.5Pt/c1-7-15-33-25(9-1)17-19-27-21-36(23-38(27)33)35(31-13-5-3-11-29(31)30-12-4-6-14-32(30)35)37-22-28-20-18-26-10-2-8-16-34(26)39(28)24-37;1-4-20-6-2-7-23(16-20)26-9-3-8-24(28-26)14-15-29-18-25-13-12-22-11-10-21(5-1)17-27(22)30(25)19-29;1-2-19-4-6-21-8-10-23-14-27(17-29(23)25(21)12-19)16-28-15-24-11-9-22-7-5-20(3-1)13-26(22)30(24)18-28;1-2-19-4-6-21-8-10-23-14-27(17-29(23)25(21)12-19)15-26-13-22-9-7-20-5-3-18(1)11-24(20)28(22)16-26;1-3-7-22-18(5-1)9-11-20-13-24(16-26(20)22)15-25-14-21-12-10-19-6-2-4-8-23(19)27(21)17-25;;;;;/h1-14,17-24H;2-3,6-13,18-19H,1,4-5,14-15H2;4-11,14-15,17-18H,1-3,16H2;3-10,13-14,16-17H,1-2,15H2;1-6,9-14,16-17H,15H2;;;;;/q-4;-3;3*-4;;4*+4.
What are the key properties of CID 157138395?
CID 157138395 has a molecular weight of 2973.80 g/mol, XLogP of 25.34, 4 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157138395 is sourced from PubChem (CID 157138395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).