About CID 158706792
CID 158706792 (PubChem CID 158706792) has the molecular formula C152H142CuN22NiO4Pt3
and a molecular weight of 3048.43 g/mol.
Molecular Properties
| Compound Name | CID 158706792 |
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| PubChem CID | 158706792 |
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| Molecular Formula | C152H142CuN22NiO4Pt3 |
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| Molecular Weight | 3048.43 g/mol |
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| Exact Mass | 3044.92 |
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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.CC1(C)c2cn(-c3ccccc3)c(n2)Cc2cccc(c2O)C(C)(C)c2cn(-c3ccccc3)c(n2)Cc2cccc1c2O.[Cu+2].[Ni+2].[Pt+2].[Pt+2].[Pt] |
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| InChI | InChI=1S/C38H36N4O2.2C32H28N6.C26H30N4.C24H20N2O2.Cu.Ni.3Pt/c1-37(2)29-19-11-13-25(35(29)43)21-34-40-32(24-42(34)28-17-9-6-10-18-28)38(3,4)30-20-12-14-26(36(30)44)22-33-39-31(37)23-41(33)27-15-7-5-8-16-27;2*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)17-9-5-7-15(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;;;;;/h5-20,23-24,43-44H,21-22H2,1-4H3;2*5-20H,1-4H3;9-14H,1-8H3;5-10,13-14H,1-4H3;;;;;/q;4*-2;2*+2;;2*+2 |
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| InChIKey | PEUOEUBGAITMIO-UHFFFAOYSA-N |
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| XLogP | 31.00 |
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| TPSA | 308.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 183 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3048.43 |
| LogP ≤ 5 | 31.00 |
| H-Bond Donors ≤ 5 | 2 |
| 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 158706792?
The IUPAC name of CID 158706792 (CID 158706792) is not available.
What is the SMILES notation for CID 158706792?
The canonical SMILES for CID 158706792 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.CC1(C)c2cn(-c3ccccc3)c(n2)Cc2cccc(c2O)C(C)(C)c2cn(-c3ccccc3)c(n2)Cc2cccc1c2O.[Cu+2].[Ni+2].[Pt+2].[Pt+2].[Pt].
What is the InChIKey of CID 158706792?
The InChIKey is PEUOEUBGAITMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4O2.2C32H28N6.C26H30N4.C24H20N2O2.Cu.Ni.3Pt/c1-37(2)29-19-11-13-25(35(29)43)21-34-40-32(24-42(34)28-17-9-6-10-18-28)38(3,4)30-20-12-14-26(36(30)44)22-33-39-31(37)23-41(33)27-15-7-5-8-16-27;2*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)17-9-5-7-15(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;;;;;/h5-20,23-24,43-44H,21-22H2,1-4H3;2*5-20H,1-4H3;9-14H,1-8H3;5-10,13-14H,1-4H3;;;;;/q;4*-2;2*+2;;2*+2.
What are the key properties of CID 158706792?
CID 158706792 has a molecular weight of 3048.43 g/mol, XLogP of 31.00, 6 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158706792 is sourced from PubChem (CID 158706792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).