About CID 158354204
CID 158354204 (PubChem CID 158354204) has the molecular formula C114H80F12N11O2Pt4-
and a molecular weight of 2644.26 g/mol.
Molecular Properties
| Compound Name | CID 158354204 |
|---|
| PubChem CID | 158354204 |
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| Molecular Formula | C114H80F12N11O2Pt4- |
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| Molecular Weight | 2644.26 g/mol |
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| Exact Mass | 2642.49 |
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| IUPAC Name | — |
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| SMILES | CC(C)(C)c1c(F)c2[c-]c(c1F)-c1cccc(n1)C(C)(C)c1[c-]c(ccc1)C(C)(C)c1cccc-2n1.CC(C)(c1[c-]cccc1)c1ccn(-c2[c-]c(-n3cccn3)cc(-c3c(F)c(F)c(F)c(F)c3F)c2)n1.CC(C)(c1ccc(-c2ccccc2)cc1)c1cccc(-c2[c-]c(-c3ccccn3)cnc2)n1.O=C1c2[c-]c(ccc2)C(=O)c2cccc(n2)-c2[c-]c(c(F)c(C(F)(F)F)c2F)-c2cccc1n2.[Pt+2].[Pt+2].[Pt+2].[Pt] |
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| InChI | InChI=1S/C32H30F2N2.C30H24N3.C27H17F5N4.C25H9F5N2O2.4Pt/c1-30(2,3)27-28(33)21-18-22(29(27)34)24-14-10-16-26(36-24)32(6,7)20-12-8-11-19(17-20)31(4,5)25-15-9-13-23(21)35-25;1-30(2,26-16-14-23(15-17-26)22-9-4-3-5-10-22)29-13-8-12-28(33-29)25-19-24(20-31-21-25)27-11-6-7-18-32-27;1-27(2,17-7-4-3-5-8-17)20-9-12-36(34-20)19-14-16(13-18(15-19)35-11-6-10-33-35)21-22(28)24(30)26(32)25(31)23(21)29;26-21-14-11-15(22(27)20(21)25(28,29)30)17-7-3-9-19(32-17)24(34)13-5-1-4-12(10-13)23(33)18-8-2-6-16(14)31-18;;;;/h8-16H,1-7H3;3-18,20-21H,1-2H3;3-7,9-14H,1-2H3;1-9H;;;;/q-2;-1;2*-2;;3*+2 |
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| InChIKey | NBWZOAFATQWGSM-UHFFFAOYSA-N |
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| XLogP | 26.77 |
|---|
| TPSA | 160.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 10 |
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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 | 2644.26 |
| LogP ≤ 5 | 26.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158354204?
The IUPAC name of CID 158354204 (CID 158354204) is not available.
What is the SMILES notation for CID 158354204?
The canonical SMILES for CID 158354204 is CC(C)(C)c1c(F)c2[c-]c(c1F)-c1cccc(n1)C(C)(C)c1[c-]c(ccc1)C(C)(C)c1cccc-2n1.CC(C)(c1[c-]cccc1)c1ccn(-c2[c-]c(-n3cccn3)cc(-c3c(F)c(F)c(F)c(F)c3F)c2)n1.CC(C)(c1ccc(-c2ccccc2)cc1)c1cccc(-c2[c-]c(-c3ccccn3)cnc2)n1.O=C1c2[c-]c(ccc2)C(=O)c2cccc(n2)-c2[c-]c(c(F)c(C(F)(F)F)c2F)-c2cccc1n2.[Pt+2].[Pt+2].[Pt+2].[Pt].
What is the InChIKey of CID 158354204?
The InChIKey is NBWZOAFATQWGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N2.C30H24N3.C27H17F5N4.C25H9F5N2O2.4Pt/c1-30(2,3)27-28(33)21-18-22(29(27)34)24-14-10-16-26(36-24)32(6,7)20-12-8-11-19(17-20)31(4,5)25-15-9-13-23(21)35-25;1-30(2,26-16-14-23(15-17-26)22-9-4-3-5-10-22)29-13-8-12-28(33-29)25-19-24(20-31-21-25)27-11-6-7-18-32-27;1-27(2,17-7-4-3-5-8-17)20-9-12-36(34-20)19-14-16(13-18(15-19)35-11-6-10-33-35)21-22(28)24(30)26(32)25(31)23(21)29;26-21-14-11-15(22(27)20(21)25(28,29)30)17-7-3-9-19(32-17)24(34)13-5-1-4-12(10-13)23(33)18-8-2-6-16(14)31-18;;;;/h8-16H,1-7H3;3-18,20-21H,1-2H3;3-7,9-14H,1-2H3;1-9H;;;;/q-2;-1;2*-2;;3*+2.
What are the key properties of CID 158354204?
CID 158354204 has a molecular weight of 2644.26 g/mol, XLogP of 26.77, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158354204 is sourced from PubChem (CID 158354204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).