About CID 158822657
CID 158822657 (PubChem CID 158822657) has the molecular formula C113H98CuN24Pt3S2
and a molecular weight of 2505.11 g/mol.
Molecular Properties
| Compound Name | CID 158822657 |
|---|
| PubChem CID | 158822657 |
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| Molecular Formula | C113H98CuN24Pt3S2 |
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| Molecular Weight | 2505.11 g/mol |
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| Exact Mass | 2502.61 |
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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)c2cn(-c3ccccc3)c(n2)-c2ncc([n-]2)C(C)(C)c2cnc([n-]2)-c2nc1cn2-c1ccccc1.CC1(C)c2ncc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cnc1[n-]2.CN1c2nc(cs2)-c2[c-]c(cnc2)N(c2ccccc2)c2[c-]c(cnc2)-c2csc1n2.[Cu+2].[Pt+2].[Pt+2].[Pt+2] |
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| InChI | InChI=1S/2C30H26N8.C30H32N2.C23H14N6S2.Cu.3Pt/c1-29(2)21-15-31-25(33-21)27-35-23(17-37(27)19-11-7-5-8-12-19)30(3,4)24-18-38(20-13-9-6-10-14-20)28(36-24)26-32-16-22(29)34-26;1-29(2)25-31-15-21(33-25)23-17-37(19-11-7-5-8-12-19)27(35-23)30(3,4)28-36-24(22-16-32-26(29)34-22)18-38(28)20-13-9-6-10-14-20;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;1-28-22-26-20(13-30-22)15-7-18(11-24-9-15)29(17-5-3-2-4-6-17)19-8-16(10-25-12-19)21-14-31-23(28)27-21;;;;/h2*5-18H,1-4H3;9-14,17-18H,1-8H3;2-6,9-14H,1H3;;;;/q4*-2;4*+2 |
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| InChIKey | GTYPNSRTHADINU-UHFFFAOYSA-N |
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| XLogP | 23.07 |
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| TPSA | 262.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 22 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 143 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2505.11 |
| LogP ≤ 5 | 23.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
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 158822657?
The IUPAC name of CID 158822657 (CID 158822657) is not available.
What is the SMILES notation for CID 158822657?
The canonical SMILES for CID 158822657 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)c2cn(-c3ccccc3)c(n2)-c2ncc([n-]2)C(C)(C)c2cnc([n-]2)-c2nc1cn2-c1ccccc1.CC1(C)c2ncc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cnc1[n-]2.CN1c2nc(cs2)-c2[c-]c(cnc2)N(c2ccccc2)c2[c-]c(cnc2)-c2csc1n2.[Cu+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 158822657?
The InChIKey is GTYPNSRTHADINU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H26N8.C30H32N2.C23H14N6S2.Cu.3Pt/c1-29(2)21-15-31-25(33-21)27-35-23(17-37(27)19-11-7-5-8-12-19)30(3,4)24-18-38(20-13-9-6-10-14-20)28(36-24)26-32-16-22(29)34-26;1-29(2)25-31-15-21(33-25)23-17-37(19-11-7-5-8-12-19)27(35-23)30(3,4)28-36-24(22-16-32-26(29)34-22)18-38(28)20-13-9-6-10-14-20;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;1-28-22-26-20(13-30-22)15-7-18(11-24-9-15)29(17-5-3-2-4-6-17)19-8-16(10-25-12-19)21-14-31-23(28)27-21;;;;/h2*5-18H,1-4H3;9-14,17-18H,1-8H3;2-6,9-14H,1H3;;;;/q4*-2;4*+2.
What are the key properties of CID 158822657?
CID 158822657 has a molecular weight of 2505.11 g/mol, XLogP of 23.07, 5 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158822657 is sourced from PubChem (CID 158822657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).