About CID 158596687
CID 158596687 (PubChem CID 158596687) has the molecular formula C148H130N16O2Pt5S2
and a molecular weight of 3204.30 g/mol.
Molecular Properties
| Compound Name | CID 158596687 |
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| PubChem CID | 158596687 |
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| Molecular Formula | C148H130N16O2Pt5S2 |
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| Molecular Weight | 3204.30 g/mol |
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| Exact Mass | 3201.82 |
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| IUPAC Name | — |
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| SMILES | CC1(C)C=C2N=C1C1=NC(=CC1(C)C)C(C)(C)c1[c-]c(ccc1)-c1[c-]c(ccc1)C2(C)C.CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2coc(n2)-c2nc1co2.CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2csc(n2)-c2nc1cs2.CN1c2[c-]c(ccc2)-c2[c-]c(ccc2)N(C)c2cn(-c3ccccc3)c(n2)-c2nc1cn2-c1ccccc1.Cc1ccccc1-n1cc2nc1-c1nc(cn1-c1ccccc1C)C(C)(C)c1[c-]c(ccc1)-c1[c-]c(ccc1)C2(C)C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2] |
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| InChI | InChI=1S/C38H34N4.C32H24N6.C30H32N2.C24H20N2O2.C24H20N2S2.5Pt/c1-25-13-7-9-19-31(25)41-23-33-37(3,4)29-17-11-15-27(21-29)28-16-12-18-30(22-28)38(5,6)34-24-42(36(40-34)35(41)39-33)32-20-10-8-14-26(32)2;1-35-27-17-9-11-23(19-27)24-12-10-18-28(20-24)36(2)30-22-38(26-15-7-4-8-16-26)32(34-30)31-33-29(35)21-37(31)25-13-5-3-6-14-25;1-27(2)17-23-29(5,6)21-13-9-11-19(15-21)20-12-10-14-22(16-20)30(7,8)24-18-28(3,4)26(32-24)25(27)31-23;2*1-23(2)17-9-5-7-15(11-17)16-8-6-10-18(12-16)24(3,4)20-14-28-22(26-20)21-25-19(23)13-27-21;;;;;/h7-20,23-24H,1-6H3;3-18,21-22H,1-2H3;9-14,17-18H,1-8H3;2*5-10,13-14H,1-4H3;;;;;/q5*-2;5*+2 |
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| InChIKey | PVKYDQYXTWTPPW-UHFFFAOYSA-N |
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| XLogP | 34.72 |
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| TPSA | 180.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 20 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 173 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3204.30 |
| LogP ≤ 5 | 34.72 |
| H-Bond Donors ≤ 5 | 0 |
| 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 158596687?
The IUPAC name of CID 158596687 (CID 158596687) is not available.
What is the SMILES notation for CID 158596687?
The canonical SMILES for CID 158596687 is CC1(C)C=C2N=C1C1=NC(=CC1(C)C)C(C)(C)c1[c-]c(ccc1)-c1[c-]c(ccc1)C2(C)C.CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2coc(n2)-c2nc1co2.CC1(C)c2[c-]c(ccc2)-c2[c-]c(ccc2)C(C)(C)c2csc(n2)-c2nc1cs2.CN1c2[c-]c(ccc2)-c2[c-]c(ccc2)N(C)c2cn(-c3ccccc3)c(n2)-c2nc1cn2-c1ccccc1.Cc1ccccc1-n1cc2nc1-c1nc(cn1-c1ccccc1C)C(C)(C)c1[c-]c(ccc1)-c1[c-]c(ccc1)C2(C)C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 158596687?
The InChIKey is PVKYDQYXTWTPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4.C32H24N6.C30H32N2.C24H20N2O2.C24H20N2S2.5Pt/c1-25-13-7-9-19-31(25)41-23-33-37(3,4)29-17-11-15-27(21-29)28-16-12-18-30(22-28)38(5,6)34-24-42(36(40-34)35(41)39-33)32-20-10-8-14-26(32)2;1-35-27-17-9-11-23(19-27)24-12-10-18-28(20-24)36(2)30-22-38(26-15-7-4-8-16-26)32(34-30)31-33-29(35)21-37(31)25-13-5-3-6-14-25;1-27(2)17-23-29(5,6)21-13-9-11-19(15-21)20-12-10-14-22(16-20)30(7,8)24-18-28(3,4)26(32-24)25(27)31-23;2*1-23(2)17-9-5-7-15(11-17)16-8-6-10-18(12-16)24(3,4)20-14-28-22(26-20)21-25-19(23)13-27-21;;;;;/h7-20,23-24H,1-6H3;3-18,21-22H,1-2H3;9-14,17-18H,1-8H3;2*5-10,13-14H,1-4H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 158596687?
CID 158596687 has a molecular weight of 3204.30 g/mol, XLogP of 34.72, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158596687 is sourced from PubChem (CID 158596687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).