About CID 159836891
CID 159836891 (PubChem CID 159836891) has the molecular formula C175H147BF2Ir3N5O3-2
and a molecular weight of 2993.59 g/mol.
Molecular Properties
| Compound Name | CID 159836891 |
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| PubChem CID | 159836891 |
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| Molecular Formula | C175H147BF2Ir3N5O3-2 |
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| Molecular Weight | 2993.59 g/mol |
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| Exact Mass | 2994.05 |
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| IUPAC Name | — |
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| SMILES | CC(C)(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.COc1ccc(/C(=C2/N=C(c3ccc(C(C)(C)C)cc3)C=C2c2ccc(C(C)(C)C)cc2)c2[nH]c(-c3ccc(C(C)(C)C)cc3)cc2-c2ccc(C(C)(C)C)cc2)cc1.Cc1c[c-]c(-c2nccc3ccccc23)cc1.F[B]F.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c75)-c2c-6c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1 |
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| InChI | InChI=1S/C64H36.C56H62N2O.C19H18N.C16H12N.C15H10N.C5H8O2.BF2.3Ir/c1-5-17-37(18-6-1)53-41-25-13-14-26-42(41)54(38-19-7-2-8-20-38)62-50-34-30-46-48-32-36-52-60-51(35-31-47(58(48)60)45-29-33-49(61(53)62)59(50)57(45)46)63-55(39-21-9-3-10-22-39)43-27-15-16-28-44(43)56(64(52)63)40-23-11-4-12-24-40;1-53(2,3)41-24-14-36(15-25-41)46-34-48(38-18-28-43(29-19-38)55(7,8)9)57-51(46)50(40-22-32-45(59-13)33-23-40)52-47(37-16-26-42(27-17-37)54(4,5)6)35-49(58-52)39-20-30-44(31-21-39)56(10,11)12;1-19(2,3)16-9-10-17-15(13-16)11-12-20-18(17)14-7-5-4-6-8-14;1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;2-1-3;;;/h1-36H;14-35,57H,1-13H3;4-7,9-13H,1-3H3;2-8,10-11H,1H3;1-7,9-11H;3,6H,1-2H3;;;;/q;;3*-1;;;;;/p+1/b;52-50-;;;;;;;; |
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| InChIKey | CITZMVLCUOFYKY-GXHBBGCGSA-O |
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| XLogP | 47.08 |
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| TPSA | 117.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 189 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2993.59 |
| LogP ≤ 5 | 47.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159836891?
The IUPAC name of CID 159836891 (CID 159836891) is not available.
What is the SMILES notation for CID 159836891?
The canonical SMILES for CID 159836891 is CC(C)(C)c1ccc2c(-c3[c-]cccc3)nccc2c1.COc1ccc(/C(=C2/N=C(c3ccc(C(C)(C)C)cc3)C=C2c2ccc(C(C)(C)C)cc2)c2[nH]c(-c3ccc(C(C)(C)C)cc3)cc2-c2ccc(C(C)(C)C)cc2)cc1.Cc1c[c-]c(-c2nccc3ccccc23)cc1.F[B]F.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c75)-c2c-6c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1.
What is the InChIKey of CID 159836891?
The InChIKey is CITZMVLCUOFYKY-GXHBBGCGSA-O. The full InChI is InChI=1S/C64H36.C56H62N2O.C19H18N.C16H12N.C15H10N.C5H8O2.BF2.3Ir/c1-5-17-37(18-6-1)53-41-25-13-14-26-42(41)54(38-19-7-2-8-20-38)62-50-34-30-46-48-32-36-52-60-51(35-31-47(58(48)60)45-29-33-49(61(53)62)59(50)57(45)46)63-55(39-21-9-3-10-22-39)43-27-15-16-28-44(43)56(64(52)63)40-23-11-4-12-24-40;1-53(2,3)41-24-14-36(15-25-41)46-34-48(38-18-28-43(29-19-38)55(7,8)9)57-51(46)50(40-22-32-45(59-13)33-23-40)52-47(37-16-26-42(27-17-37)54(4,5)6)35-49(58-52)39-20-30-44(31-21-39)56(10,11)12;1-19(2,3)16-9-10-17-15(13-16)11-12-20-18(17)14-7-5-4-6-8-14;1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;2-1-3;;;/h1-36H;14-35,57H,1-13H3;4-7,9-13H,1-3H3;2-8,10-11H,1H3;1-7,9-11H;3,6H,1-2H3;;;;/q;;3*-1;;;;;/p+1/b;52-50-;;;;;;;;.
What are the key properties of CID 159836891?
CID 159836891 has a molecular weight of 2993.59 g/mol, XLogP of 47.08, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159836891 is sourced from PubChem (CID 159836891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).