About CID 158161057
CID 158161057 (PubChem CID 158161057) has the molecular formula C158H109F10N15Pt5
and a molecular weight of 3383.08 g/mol.
Molecular Properties
| Compound Name | CID 158161057 |
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| PubChem CID | 158161057 |
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| Molecular Formula | C158H109F10N15Pt5 |
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| Molecular Weight | 3383.08 g/mol |
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| Exact Mass | 3380.71 |
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| IUPAC Name | — |
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| SMILES | CC(C)(c1[c-]c(-c2nccc3ccccc23)ccc1)c1[c-]c(-c2nccc3ccccc23)ccc1.CC(C)(c1cc(F)cc(-n2[c-]cc(C(F)(F)F)n2)n1)c1cc2ccccc2c(-c2[c-]cccc2)n1.CC1(C)c2[c-]c(cc3ccccc23)-c2cc3ccccc3c(n2)C(C)(C)c2nc(cc3ccccc23)-c2[c-]c1c1ccccc1c2.CC1(C)c2cc(F)cc(n2)-c2[c-]c(c(F)nc2F)C(C)(C)c2[c-]c(c(F)nc2F)-c2cc(F)cc1n2.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2ccccn2)cccc1N(c1[c-]c(-c2ccccn2)ccc1)c1ccccc1 |
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| InChI | InChI=1S/C44H32N2.C33H24N2.C28H19N3.C27H18F4N4.C26H16F6N4.5Pt/c1-43(2)37-23-31(21-27-13-5-9-17-33(27)37)39-25-29-15-7-11-19-35(29)41(45-39)44(3,4)42-36-20-12-8-16-30(36)26-40(46-42)32-22-28-14-6-10-18-34(28)38(43)24-32;1-33(2,27-13-7-11-25(21-27)31-29-15-5-3-9-23(29)17-19-34-31)28-14-8-12-26(22-28)32-30-16-6-4-10-24(30)18-20-35-32;1-2-12-24(13-3-1)31(25-14-8-10-22(20-25)27-16-4-6-18-29-27)26-15-9-11-23(21-26)28-17-5-7-19-30-28;1-26(2,23-15-19(28)16-24(32-23)35-13-12-21(34-35)27(29,30)31)22-14-18-10-6-7-11-20(18)25(33-22)17-8-4-3-5-9-17;1-25(2)15-9-13(21(29)35-23(15)31)17-5-11(27)7-19(33-17)26(3,4)20-8-12(28)6-18(34-20)14-10-16(25)24(32)36-22(14)30;;;;;/h5-22,25-26H,1-4H3;3-20H,1-2H3;1-19H;3-8,10-12,14-16H,1-2H3;5-8H,1-4H3;;;;;/q5*-2;5*+2 |
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| InChIKey | QRNVNYGHJMUIPH-UHFFFAOYSA-N |
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| XLogP | 38.47 |
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| TPSA | 175.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 188 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3383.08 |
| LogP ≤ 5 | 38.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158161057?
The IUPAC name of CID 158161057 (CID 158161057) is not available.
What is the SMILES notation for CID 158161057?
The canonical SMILES for CID 158161057 is CC(C)(c1[c-]c(-c2nccc3ccccc23)ccc1)c1[c-]c(-c2nccc3ccccc23)ccc1.CC(C)(c1cc(F)cc(-n2[c-]cc(C(F)(F)F)n2)n1)c1cc2ccccc2c(-c2[c-]cccc2)n1.CC1(C)c2[c-]c(cc3ccccc23)-c2cc3ccccc3c(n2)C(C)(C)c2nc(cc3ccccc23)-c2[c-]c1c1ccccc1c2.CC1(C)c2cc(F)cc(n2)-c2[c-]c(c(F)nc2F)C(C)(C)c2[c-]c(c(F)nc2F)-c2cc(F)cc1n2.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-c2ccccn2)cccc1N(c1[c-]c(-c2ccccn2)ccc1)c1ccccc1.
What is the InChIKey of CID 158161057?
The InChIKey is QRNVNYGHJMUIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2.C33H24N2.C28H19N3.C27H18F4N4.C26H16F6N4.5Pt/c1-43(2)37-23-31(21-27-13-5-9-17-33(27)37)39-25-29-15-7-11-19-35(29)41(45-39)44(3,4)42-36-20-12-8-16-30(36)26-40(46-42)32-22-28-14-6-10-18-34(28)38(43)24-32;1-33(2,27-13-7-11-25(21-27)31-29-15-5-3-9-23(29)17-19-34-31)28-14-8-12-26(22-28)32-30-16-6-4-10-24(30)18-20-35-32;1-2-12-24(13-3-1)31(25-14-8-10-22(20-25)27-16-4-6-18-29-27)26-15-9-11-23(21-26)28-17-5-7-19-30-28;1-26(2,23-15-19(28)16-24(32-23)35-13-12-21(34-35)27(29,30)31)22-14-18-10-6-7-11-20(18)25(33-22)17-8-4-3-5-9-17;1-25(2)15-9-13(21(29)35-23(15)31)17-5-11(27)7-19(33-17)26(3,4)20-8-12(28)6-18(34-20)14-10-16(25)24(32)36-22(14)30;;;;;/h5-22,25-26H,1-4H3;3-20H,1-2H3;1-19H;3-8,10-12,14-16H,1-2H3;5-8H,1-4H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 158161057?
CID 158161057 has a molecular weight of 3383.08 g/mol, XLogP of 38.47, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158161057 is sourced from PubChem (CID 158161057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).