About CID 159591228
CID 159591228 (PubChem CID 159591228) has the molecular formula C189H139F6Ir3N18S3-9
and a molecular weight of 3449.16 g/mol.
Molecular Properties
| Compound Name | CID 159591228 |
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| PubChem CID | 159591228 |
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| Molecular Formula | C189H139F6Ir3N18S3-9 |
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| Molecular Weight | 3449.16 g/mol |
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| Exact Mass | 3448.94 |
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| IUPAC Name | — |
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| SMILES | CC1(C)c2cccc3c4ccc[c-]c4c4nc(-c5ccccc5)c(n4c23)C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4nc(-c5ccccc5)c(n4c23)C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4nc(-c5ccccc5)c(n4c23)C1(C)C.C[n+]1[c-]n(-c2[c-]cccc2)c2ccccc21.C[n+]1[c-]n(-c2[c-]cccc2)c2ccccc21.C[n+]1[c-]n(-c2[c-]cccc2)cc1.Cc1cccc(C)c1-c1nnc(-c2[c-]c3ccccc3s2)c2cc3ccccc3cc12.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12.[Ir].[Ir].[Ir] |
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| InChI | InChI=1S/C28H19N2S.3C27H23N2.2C21H10F3N2S.2C14H11N2.C10H9N2.3Ir/c1-17-8-7-9-18(2)26(17)28-23-15-20-11-4-3-10-19(20)14-22(23)27(29-30-28)25-16-21-12-5-6-13-24(21)31-25;3*1-26(2)21-16-10-15-19-18-13-8-9-14-20(18)25-28-22(17-11-6-5-7-12-17)24(27(26,3)4)29(25)23(19)21;2*22-21(23,24)18-14-7-3-1-5-12(14)9-15-19(25-11-26-20(15)18)17-10-13-6-2-4-8-16(13)27-17;2*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h3-15H,1-2H3;3*5-13,15-16H,1-4H3;2*1-9,11H;2*2-7,9-10H,1H3;2-5,7-8H,1H3;;;/q9*-1;;; |
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| InChIKey | AIFGDJTVLKYYLI-UHFFFAOYSA-N |
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| XLogP | 45.75 |
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| TPSA | 155.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 219 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3449.16 |
| LogP ≤ 5 | 45.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159591228?
The IUPAC name of CID 159591228 (CID 159591228) is not available.
What is the SMILES notation for CID 159591228?
The canonical SMILES for CID 159591228 is CC1(C)c2cccc3c4ccc[c-]c4c4nc(-c5ccccc5)c(n4c23)C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4nc(-c5ccccc5)c(n4c23)C1(C)C.CC1(C)c2cccc3c4ccc[c-]c4c4nc(-c5ccccc5)c(n4c23)C1(C)C.C[n+]1[c-]n(-c2[c-]cccc2)c2ccccc21.C[n+]1[c-]n(-c2[c-]cccc2)c2ccccc21.C[n+]1[c-]n(-c2[c-]cccc2)cc1.Cc1cccc(C)c1-c1nnc(-c2[c-]c3ccccc3s2)c2cc3ccccc3cc12.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12.[Ir].[Ir].[Ir].
What is the InChIKey of CID 159591228?
The InChIKey is AIFGDJTVLKYYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N2S.3C27H23N2.2C21H10F3N2S.2C14H11N2.C10H9N2.3Ir/c1-17-8-7-9-18(2)26(17)28-23-15-20-11-4-3-10-19(20)14-22(23)27(29-30-28)25-16-21-12-5-6-13-24(21)31-25;3*1-26(2)21-16-10-15-19-18-13-8-9-14-20(18)25-28-22(17-11-6-5-7-12-17)24(27(26,3)4)29(25)23(19)21;2*22-21(23,24)18-14-7-3-1-5-12(14)9-15-19(25-11-26-20(15)18)17-10-13-6-2-4-8-16(13)27-17;2*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h3-15H,1-2H3;3*5-13,15-16H,1-4H3;2*1-9,11H;2*2-7,9-10H,1H3;2-5,7-8H,1H3;;;/q9*-1;;;.
What are the key properties of CID 159591228?
CID 159591228 has a molecular weight of 3449.16 g/mol, XLogP of 45.75, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159591228 is sourced from PubChem (CID 159591228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).