About CID 159270648
CID 159270648 (PubChem CID 159270648) has the molecular formula C141H138CuN18Pt3S2-4
and a molecular weight of 2797.69 g/mol.
Molecular Properties
| Compound Name | CID 159270648 |
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| PubChem CID | 159270648 |
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| Molecular Formula | C141H138CuN18Pt3S2-4 |
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| Molecular Weight | 2797.69 g/mol |
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| Exact Mass | 2794.91 |
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| IUPAC Name | — |
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| SMILES | CC1(C)C2=CN(c3ccccc3)C([N-]2)C2[N-]C(=CN2c2ccccc2)C(C)(C)c2ncc([n-]2)-c2cnc1[n-]2.CC1(C)c2[c-]c(ccc2)C(C)(C)c2cn(-c3ccccc3)c(n2)C(C)(C)c2nc(cn2-c2ccccc2)C(C)(C)c2[c-]c1ccc2.CC1(C)c2[c-]c(ccc2)C(C)(C)c2csc(n2)-c2nc(cs2)C(C)(C)c2[c-]c1ccc2.CC1(C)c2[c-]c(ccc2)C(C)(C)c2nc(cn2-c2ccccc2)C(C)(C)c2cn(-c3ccccc3)c(n2)C(C)(C)c2[c-]c1ccc2.[Cu].[Pt+2].[Pt+2].[Pt+2] |
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| InChI | InChI=1S/2C42H42N4.C30H28N8.C27H26N2S2.Cu.3Pt/c1-39(2)29-17-15-19-31(25-29)40(3,4)37-43-35(27-45(37)33-21-11-9-12-22-33)42(7,8)36-28-46(34-23-13-10-14-24-34)38(44-36)41(5,6)32-20-16-18-30(39)26-32;1-39(2)29-17-15-19-31(25-29)40(3,4)35-27-45(33-21-11-9-12-22-33)37(43-35)42(7,8)38-44-36(28-46(38)34-23-13-10-14-24-34)41(5,6)32-20-16-18-30(39)26-32;1-29(2)23-17-37(19-11-7-5-8-12-19)25(35-23)26-36-24(18-38(26)20-13-9-6-10-14-20)30(3,4)28-32-16-22(34-28)21-15-31-27(29)33-21;1-25(2)17-9-7-11-19(13-17)26(3,4)21-15-30-23(28-21)24-29-22(16-31-24)27(5,6)20-12-8-10-18(25)14-20;;;;/h2*9-24,27-28H,1-8H3;5-18,25-26H,1-4H3;7-12,15-16H,1-6H3;;;;/q2*-2;-4;-2;;3*+2 |
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| InChIKey | JKXFXQBZXOOHOH-UHFFFAOYSA-N |
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| XLogP | 31.45 |
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| TPSA | 185.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 165 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2797.69 |
| LogP ≤ 5 | 31.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
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 159270648?
The IUPAC name of CID 159270648 (CID 159270648) is not available.
What is the SMILES notation for CID 159270648?
The canonical SMILES for CID 159270648 is CC1(C)C2=CN(c3ccccc3)C([N-]2)C2[N-]C(=CN2c2ccccc2)C(C)(C)c2ncc([n-]2)-c2cnc1[n-]2.CC1(C)c2[c-]c(ccc2)C(C)(C)c2cn(-c3ccccc3)c(n2)C(C)(C)c2nc(cn2-c2ccccc2)C(C)(C)c2[c-]c1ccc2.CC1(C)c2[c-]c(ccc2)C(C)(C)c2csc(n2)-c2nc(cs2)C(C)(C)c2[c-]c1ccc2.CC1(C)c2[c-]c(ccc2)C(C)(C)c2nc(cn2-c2ccccc2)C(C)(C)c2cn(-c3ccccc3)c(n2)C(C)(C)c2[c-]c1ccc2.[Cu].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 159270648?
The InChIKey is JKXFXQBZXOOHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H42N4.C30H28N8.C27H26N2S2.Cu.3Pt/c1-39(2)29-17-15-19-31(25-29)40(3,4)37-43-35(27-45(37)33-21-11-9-12-22-33)42(7,8)36-28-46(34-23-13-10-14-24-34)38(44-36)41(5,6)32-20-16-18-30(39)26-32;1-39(2)29-17-15-19-31(25-29)40(3,4)35-27-45(33-21-11-9-12-22-33)37(43-35)42(7,8)38-44-36(28-46(38)34-23-13-10-14-24-34)41(5,6)32-20-16-18-30(39)26-32;1-29(2)23-17-37(19-11-7-5-8-12-19)25(35-23)26-36-24(18-38(26)20-13-9-6-10-14-20)30(3,4)28-32-16-22(34-28)21-15-31-27(29)33-21;1-25(2)17-9-7-11-19(13-17)26(3,4)21-15-30-23(28-21)24-29-22(16-31-24)27(5,6)20-12-8-10-18(25)14-20;;;;/h2*9-24,27-28H,1-8H3;5-18,25-26H,1-4H3;7-12,15-16H,1-6H3;;;;/q2*-2;-4;-2;;3*+2.
What are the key properties of CID 159270648?
CID 159270648 has a molecular weight of 2797.69 g/mol, XLogP of 31.45, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159270648 is sourced from PubChem (CID 159270648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).