About CID 158817656
CID 158817656 (PubChem CID 158817656) has the molecular formula C150H138CuN22NiO4Pt3
and a molecular weight of 3020.38 g/mol.
Molecular Properties
| Compound Name | CID 158817656 |
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| PubChem CID | 158817656 |
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| Molecular Formula | C150H138CuN22NiO4Pt3 |
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| Molecular Weight | 3020.38 g/mol |
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| Exact Mass | 3016.89 |
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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)-c2cccc(c2O)C(C)(C)c2cn(-c3ccccc3)c(n2)-c2cccc1c2O.[Cu+2].[Ni+2].[Pt+2].[Pt+2].[Pt] |
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| InChI | InChI=1S/C36H32N4O2.2C32H28N6.C26H30N4.C24H20N2O2.Cu.Ni.3Pt/c1-35(2)27-19-11-17-25(31(27)41)34-38-30(22-40(34)24-15-9-6-10-16-24)36(3,4)28-20-12-18-26(32(28)42)33-37-29(35)21-39(33)23-13-7-5-8-14-23;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;;;;;/h5-22,41-42H,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 | CSMSHISCUVVQQY-UHFFFAOYSA-N |
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| XLogP | 31.16 |
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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 | 181 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3020.38 |
| LogP ≤ 5 | 31.16 |
| 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 158817656?
The IUPAC name of CID 158817656 (CID 158817656) is not available.
What is the SMILES notation for CID 158817656?
The canonical SMILES for CID 158817656 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)-c2cccc(c2O)C(C)(C)c2cn(-c3ccccc3)c(n2)-c2cccc1c2O.[Cu+2].[Ni+2].[Pt+2].[Pt+2].[Pt].
What is the InChIKey of CID 158817656?
The InChIKey is CSMSHISCUVVQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O2.2C32H28N6.C26H30N4.C24H20N2O2.Cu.Ni.3Pt/c1-35(2)27-19-11-17-25(31(27)41)34-38-30(22-40(34)24-15-9-6-10-16-24)36(3,4)28-20-12-18-26(32(28)42)33-37-29(35)21-39(33)23-13-7-5-8-14-23;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;;;;;/h5-22,41-42H,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 158817656?
CID 158817656 has a molecular weight of 3020.38 g/mol, XLogP of 31.16, 6 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158817656 is sourced from PubChem (CID 158817656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).