About CID 157169726
CID 157169726 (PubChem CID 157169726) has the molecular formula C138H130CuN24NiO2Pt3
and a molecular weight of 2864.20 g/mol.
Molecular Properties
| Compound Name | CID 157169726 |
|---|
| PubChem CID | 157169726 |
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| Molecular Formula | C138H130CuN24NiO2Pt3 |
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| Molecular Weight | 2864.20 g/mol |
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| Exact Mass | 2860.84 |
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| IUPAC Name | — |
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| SMILES | CC1(C)C=C2N=C1c1ccc([n-]1)C(C)(C)C1=CC(C)(C)C(=N1)c1ccc([n-]1)C2(C)C.CC1(C)c2[c-]c(ccc2)-c2nc(co2)C(C)(C)c2[c-]c(ccc2)-c2nc1co2.CC1(C)c2cn(-c3ccccc3)c(n2)-c2ccc([n-]2)C(C)(C)c2cn(-c3ccccc3)c(n2)-c2ccc1[n-]2.CC1(C)c2cn(-c3ccccc3)c(n2)-c2ccc([n-]2)C(C)(C)c2cn(-c3ccccc3)c(n2)-c2ccc1[n-]2.Cn1nc2nc1-c1[c-]c(ccc1)C(C)(C)c1nc(n(C)n1)-c1[c-]c(ccc1)C2(C)C.[Cu+2].[Ni+2].[Pt+2].[Pt+2].[Pt+2] |
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| InChI | InChI=1S/2C32H28N6.C26H30N4.C24H24N6.C24H20N2O2.Cu.Ni.3Pt/c2*1-31(2)25-17-15-23(33-25)30-36-28(20-38(30)22-13-9-6-10-14-22)32(3,4)26-18-16-24(34-26)29-35-27(31)19-37(29)21-11-7-5-8-12-21;1-23(2)13-19-25(5,6)17-12-10-16(28-17)22-24(3,4)14-20(30-22)26(7,8)18-11-9-15(27-18)21(23)29-19;1-23(2)17-11-7-9-15(13-17)20-26-22(28-30(20)6)24(3,4)18-12-8-10-16(14-18)19-25-21(23)27-29(19)5;1-23(2)17-9-5-7-15(11-17)22-26-20(14-28-22)24(3,4)18-10-6-8-16(12-18)21-25-19(23)13-27-21;;;;;/h2*5-20H,1-4H3;9-14H,1-8H3;7-12H,1-6H3;5-10,13-14H,1-4H3;;;;;/q5*-2;5*+2 |
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| InChIKey | GSUMDXFTENRRJH-UHFFFAOYSA-N |
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| XLogP | 27.23 |
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| TPSA | 294.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 169 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2864.20 |
| LogP ≤ 5 | 27.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
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 157169726?
The IUPAC name of CID 157169726 (CID 157169726) is not available.
What is the SMILES notation for CID 157169726?
The canonical SMILES for CID 157169726 is CC1(C)C=C2N=C1c1ccc([n-]1)C(C)(C)C1=CC(C)(C)C(=N1)c1ccc([n-]1)C2(C)C.CC1(C)c2[c-]c(ccc2)-c2nc(co2)C(C)(C)c2[c-]c(ccc2)-c2nc1co2.CC1(C)c2cn(-c3ccccc3)c(n2)-c2ccc([n-]2)C(C)(C)c2cn(-c3ccccc3)c(n2)-c2ccc1[n-]2.CC1(C)c2cn(-c3ccccc3)c(n2)-c2ccc([n-]2)C(C)(C)c2cn(-c3ccccc3)c(n2)-c2ccc1[n-]2.Cn1nc2nc1-c1[c-]c(ccc1)C(C)(C)c1nc(n(C)n1)-c1[c-]c(ccc1)C2(C)C.[Cu+2].[Ni+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 157169726?
The InChIKey is GSUMDXFTENRRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H28N6.C26H30N4.C24H24N6.C24H20N2O2.Cu.Ni.3Pt/c2*1-31(2)25-17-15-23(33-25)30-36-28(20-38(30)22-13-9-6-10-14-22)32(3,4)26-18-16-24(34-26)29-35-27(31)19-37(29)21-11-7-5-8-12-21;1-23(2)13-19-25(5,6)17-12-10-16(28-17)22-24(3,4)14-20(30-22)26(7,8)18-11-9-15(27-18)21(23)29-19;1-23(2)17-11-7-9-15(13-17)20-26-22(28-30(20)6)24(3,4)18-12-8-10-16(14-18)19-25-21(23)27-29(19)5;1-23(2)17-9-5-7-15(11-17)22-26-20(14-28-22)24(3,4)18-10-6-8-16(12-18)21-25-19(23)13-27-21;;;;;/h2*5-20H,1-4H3;9-14H,1-8H3;7-12H,1-6H3;5-10,13-14H,1-4H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 157169726?
CID 157169726 has a molecular weight of 2864.20 g/mol, XLogP of 27.23, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157169726 is sourced from PubChem (CID 157169726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).