About CID 157311071
CID 157311071 (PubChem CID 157311071) has the molecular formula C155H109N15O3Pt4-2
and a molecular weight of 3009.99 g/mol.
Molecular Properties
| Compound Name | CID 157311071 |
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| PubChem CID | 157311071 |
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| Molecular Formula | C155H109N15O3Pt4-2 |
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| Molecular Weight | 3009.99 g/mol |
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| Exact Mass | 3007.74 |
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| IUPAC Name | — |
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| SMILES | CC(C)(C)c1ccc(O)c(-c2[c-]c(-c3ccc4c(n3)-n3c5ncccc5c5cccc(c53)O4)cc(-c3ccccc3)c2)c1.Cc1cccc(C)c1-c1cc(-c2ccc3c4cccc5c6cccnc6n(c3n2)c54)[c-]c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1.[Pt+2].[Pt+2].[Pt].[Pt].[c-]1c(-c2cc(-c3ccccc3)cc(-c3cccc4c3[n-]c3ccccc34)n2)cccc1-n1c2ncccc2c2cccnc21.[c-]1c(-c2cccc(-c3cccc4c3[n-]c3ccccc34)n2)ccc2c3cccc4c5cccnc5n(c12)c34 |
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| InChI | InChI=1S/C44H40N3O.C39H23N5.C38H28N3O2.C34H18N4.4Pt/c1-25-12-9-13-26(2)38(25)29-21-27(35-23-30(43(3,4)5)24-36(40(35)48)44(6,7)8)20-28(22-29)37-18-17-34-32-15-10-14-31-33-16-11-19-45-41(33)47(39(31)32)42(34)46-37;1-2-10-25(11-3-1)27-23-35(42-36(24-27)33-16-7-15-30-29-14-4-5-19-34(29)43-37(30)33)26-12-6-13-28(22-26)44-38-31(17-8-20-40-38)32-18-9-21-41-39(32)44;1-38(2,3)27-14-16-32(42)30(22-27)25-19-24(23-9-5-4-6-10-23)20-26(21-25)31-15-17-34-37(40-31)41-35-28(11-7-13-33(35)43-34)29-12-8-18-39-36(29)41;1-2-13-29-21(7-1)23-8-3-11-27(32(23)37-29)30-15-5-14-28(36-30)20-16-17-22-24-9-4-10-25-26-12-6-18-35-34(26)38(33(24)25)31(22)19-20;;;;/h9-19,21-24,48H,1-8H3;1-21,23-24H;4-20,22,42H,1-3H3;1-18H;;;;/q-1;-2;-1;-2;;;2*+2 |
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| InChIKey | HEVQMIVXWVRTJK-UHFFFAOYSA-N |
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| XLogP | 37.88 |
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| TPSA | 212.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 177 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3009.99 |
| LogP ≤ 5 | 37.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 16 |
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 157311071?
The IUPAC name of CID 157311071 (CID 157311071) is not available.
What is the SMILES notation for CID 157311071?
The canonical SMILES for CID 157311071 is CC(C)(C)c1ccc(O)c(-c2[c-]c(-c3ccc4c(n3)-n3c5ncccc5c5cccc(c53)O4)cc(-c3ccccc3)c2)c1.Cc1cccc(C)c1-c1cc(-c2ccc3c4cccc5c6cccnc6n(c3n2)c54)[c-]c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1.[Pt+2].[Pt+2].[Pt].[Pt].[c-]1c(-c2cc(-c3ccccc3)cc(-c3cccc4c3[n-]c3ccccc34)n2)cccc1-n1c2ncccc2c2cccnc21.[c-]1c(-c2cccc(-c3cccc4c3[n-]c3ccccc34)n2)ccc2c3cccc4c5cccnc5n(c12)c34.
What is the InChIKey of CID 157311071?
The InChIKey is HEVQMIVXWVRTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N3O.C39H23N5.C38H28N3O2.C34H18N4.4Pt/c1-25-12-9-13-26(2)38(25)29-21-27(35-23-30(43(3,4)5)24-36(40(35)48)44(6,7)8)20-28(22-29)37-18-17-34-32-15-10-14-31-33-16-11-19-45-41(33)47(39(31)32)42(34)46-37;1-2-10-25(11-3-1)27-23-35(42-36(24-27)33-16-7-15-30-29-14-4-5-19-34(29)43-37(30)33)26-12-6-13-28(22-26)44-38-31(17-8-20-40-38)32-18-9-21-41-39(32)44;1-38(2,3)27-14-16-32(42)30(22-27)25-19-24(23-9-5-4-6-10-23)20-26(21-25)31-15-17-34-37(40-31)41-35-28(11-7-13-33(35)43-34)29-12-8-18-39-36(29)41;1-2-13-29-21(7-1)23-8-3-11-27(32(23)37-29)30-15-5-14-28(36-30)20-16-17-22-24-9-4-10-25-26-12-6-18-35-34(26)38(33(24)25)31(22)19-20;;;;/h9-19,21-24,48H,1-8H3;1-21,23-24H;4-20,22,42H,1-3H3;1-18H;;;;/q-1;-2;-1;-2;;;2*+2.
What are the key properties of CID 157311071?
CID 157311071 has a molecular weight of 3009.99 g/mol, XLogP of 37.88, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157311071 is sourced from PubChem (CID 157311071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).