About CID 160591913
CID 160591913 (PubChem CID 160591913) has the molecular formula C115H101CuN23Pt3S2
and a molecular weight of 2518.15 g/mol.
Molecular Properties
| Compound Name | CID 160591913 |
|---|
| PubChem CID | 160591913 |
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| Molecular Formula | C115H101CuN23Pt3S2 |
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| Molecular Weight | 2518.15 g/mol |
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| Exact Mass | 2515.63 |
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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)c2nc(cs2)-c2[c-]c(cnc2)N(c2ccccc2)c2[c-]c(cnc2)-c2csc1n2.CC1(C)c2ncc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cnc1[n-]2.[Cu+2].[Pt+2].[Pt+2].[Pt+2] |
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| InChI | InChI=1S/2C30H26N8.C30H32N2.C25H17N5S2.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;1-25(2)23-28-21(14-31-23)16-8-19(12-26-10-16)30(18-6-4-3-5-7-18)20-9-17(11-27-13-20)22-15-32-24(25)29-22;;;;/h2*5-18H,1-4H3;9-14,17-18H,1-8H3;3-7,10-15H,1-2H3;;;;/q4*-2;4*+2 |
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| InChIKey | XBBKRSZKFFBTOS-UHFFFAOYSA-N |
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| XLogP | 23.62 |
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| TPSA | 258.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 21 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 144 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2518.15 |
| LogP ≤ 5 | 23.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 21 |
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 160591913?
The IUPAC name of CID 160591913 (CID 160591913) is not available.
What is the SMILES notation for CID 160591913?
The canonical SMILES for CID 160591913 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)c2nc(cs2)-c2[c-]c(cnc2)N(c2ccccc2)c2[c-]c(cnc2)-c2csc1n2.CC1(C)c2ncc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cnc1[n-]2.[Cu+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 160591913?
The InChIKey is XBBKRSZKFFBTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H26N8.C30H32N2.C25H17N5S2.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;1-25(2)23-28-21(14-31-23)16-8-19(12-26-10-16)30(18-6-4-3-5-7-18)20-9-17(11-27-13-20)22-15-32-24(25)29-22;;;;/h2*5-18H,1-4H3;9-14,17-18H,1-8H3;3-7,10-15H,1-2H3;;;;/q4*-2;4*+2.
What are the key properties of CID 160591913?
CID 160591913 has a molecular weight of 2518.15 g/mol, XLogP of 23.62, 5 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160591913 is sourced from PubChem (CID 160591913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).