About CID 158769256
CID 158769256 (PubChem CID 158769256) has the molecular formula C127H114CoCuN20Pt2
and a molecular weight of 2433.08 g/mol.
Molecular Properties
| Compound Name | CID 158769256 |
|---|
| PubChem CID | 158769256 |
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| Molecular Formula | C127H114CoCuN20Pt2 |
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| Molecular Weight | 2433.08 g/mol |
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| Exact Mass | 2430.75 |
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| IUPAC Name | — |
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| SMILES | CC1(C)C=C2N=C1c1[c-]c(ccc1)C(C)(C)c1[c-]c(ccc1)C1=NC(=CC1(C)C)C2(C)C.CC1(C)c2[n-]c(c3ccccc23)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2nc(cn2-c2ccccc2)-c2[n-]c1c1ccccc21.CC1(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2nc(cn2-c2ccccc2)-c2ccc1[n-]2.Cn1cc2nc1-c1cccc(c1)-c1nc(cn1C)-c1ccc([n-]1)C(C)(C)c1ccc-2[n-]1.[Co+2].[Cu+2].[Pt+2].[Pt+2] |
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| InChI | InChI=1S/C40H32N6.C32H28N6.C30H32N2.C25H22N6.Co.Cu.2Pt/c1-39(2)35-29-21-13-11-19-27(29)33(43-35)31-23-45(25-15-7-5-8-16-25)37(41-31)40(3,4)38-42-32(24-46(38)26-17-9-6-10-18-26)34-28-20-12-14-22-30(28)36(39)44-34;1-31(2)27-17-15-23(33-27)25-19-37(21-11-7-5-8-12-21)29(35-25)32(3,4)30-36-26(24-16-18-28(31)34-24)20-38(30)22-13-9-6-10-14-22;1-27(2)17-23-30(7,8)24-18-28(3,4)26(32-24)20-12-10-14-22(16-20)29(5,6)21-13-9-11-19(15-21)25(27)31-23;1-25(2)21-10-8-17(26-21)19-13-30(3)23(28-19)15-6-5-7-16(12-15)24-29-20(14-31(24)4)18-9-11-22(25)27-18;;;;/h5-24H,1-4H3;5-20H,1-4H3;9-14,17-18H,1-8H3;5-14H,1-4H3;;;;/q4*-2;4*+2 |
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| InChIKey | DRCJHRIAICWWHD-UHFFFAOYSA-N |
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| XLogP | 26.29 |
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| TPSA | 216.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 151 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2433.08 |
| LogP ≤ 5 | 26.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
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 158769256?
The IUPAC name of CID 158769256 (CID 158769256) is not available.
What is the SMILES notation for CID 158769256?
The canonical SMILES for CID 158769256 is CC1(C)C=C2N=C1c1[c-]c(ccc1)C(C)(C)c1[c-]c(ccc1)C1=NC(=CC1(C)C)C2(C)C.CC1(C)c2[n-]c(c3ccccc23)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2nc(cn2-c2ccccc2)-c2[n-]c1c1ccccc21.CC1(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2nc(cn2-c2ccccc2)-c2ccc1[n-]2.Cn1cc2nc1-c1cccc(c1)-c1nc(cn1C)-c1ccc([n-]1)C(C)(C)c1ccc-2[n-]1.[Co+2].[Cu+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 158769256?
The InChIKey is DRCJHRIAICWWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N6.C32H28N6.C30H32N2.C25H22N6.Co.Cu.2Pt/c1-39(2)35-29-21-13-11-19-27(29)33(43-35)31-23-45(25-15-7-5-8-16-25)37(41-31)40(3,4)38-42-32(24-46(38)26-17-9-6-10-18-26)34-28-20-12-14-22-30(28)36(39)44-34;1-31(2)27-17-15-23(33-27)25-19-37(21-11-7-5-8-12-21)29(35-25)32(3,4)30-36-26(24-16-18-28(31)34-24)20-38(30)22-13-9-6-10-14-22;1-27(2)17-23-30(7,8)24-18-28(3,4)26(32-24)20-12-10-14-22(16-20)29(5,6)21-13-9-11-19(15-21)25(27)31-23;1-25(2)21-10-8-17(26-21)19-13-30(3)23(28-19)15-6-5-7-16(12-15)24-29-20(14-31(24)4)18-9-11-22(25)27-18;;;;/h5-24H,1-4H3;5-20H,1-4H3;9-14,17-18H,1-8H3;5-14H,1-4H3;;;;/q4*-2;4*+2.
What are the key properties of CID 158769256?
CID 158769256 has a molecular weight of 2433.08 g/mol, XLogP of 26.29, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158769256 is sourced from PubChem (CID 158769256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).