About CID 162270640
CID 162270640 (PubChem CID 162270640) has the molecular formula C156H132AlIrN11O5P-
and a molecular weight of 2495.04 g/mol.
Molecular Properties
| Compound Name | CID 162270640 |
|---|
| PubChem CID | 162270640 |
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| Molecular Formula | C156H132AlIrN11O5P- |
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| Molecular Weight | 2495.04 g/mol |
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| Exact Mass | 2493.98 |
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| IUPAC Name | — |
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| SMILES | C.CC(O)=CC(C)O.Cc1cccc(N(c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(N(c6cccc(C)c6)c6cccc(C)c6)cc5)cc4)cc3)cc2)c2cccc(C)c2)c1.[2H]PN([2H])[3H].[Ir].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1 |
|---|
| InChI | InChI=1S/C64H54N4.C44H32N2.C15H10N.3C9H7NO.C5H10O2.CH4.Al.Ir.H4NP/c1-47-15-11-23-61(43-47)67(62-24-12-16-48(2)44-62)59-39-35-57(36-40-59)65(53-19-7-5-8-20-53)55-31-27-51(28-32-55)52-29-33-56(34-30-52)66(54-21-9-6-10-22-54)58-37-41-60(42-38-58)68(63-25-13-17-49(3)45-63)64-26-14-18-50(4)46-64;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;3*11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;;;;1-2/h5-46H,1-4H3;1-32H;1-7,9-11H;3*1-6,11H;3-4,6-7H,1-2H3;1H4;;;1-2H2/q;;-1;;;;;;+3;;/p-3/i;;;;;;;;;;2D/hTD |
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| InChIKey | JLBKKBPSDUPXID-LSDPQUMBSA-K |
|---|
| XLogP | 41.82 |
|---|
| TPSA | 165.17 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 29 |
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| Heavy Atoms | 175 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2495.04 |
| LogP ≤ 5 | 41.82 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 162270640?
The IUPAC name of CID 162270640 (CID 162270640) is not available.
What is the SMILES notation for CID 162270640?
The canonical SMILES for CID 162270640 is C.CC(O)=CC(C)O.Cc1cccc(N(c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc(N(c6cccc(C)c6)c6cccc(C)c6)cc5)cc4)cc3)cc2)c2cccc(C)c2)c1.[2H]PN([2H])[3H].[Ir].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of CID 162270640?
The InChIKey is JLBKKBPSDUPXID-LSDPQUMBSA-K. The full InChI is InChI=1S/C64H54N4.C44H32N2.C15H10N.3C9H7NO.C5H10O2.CH4.Al.Ir.H4NP/c1-47-15-11-23-61(43-47)67(62-24-12-16-48(2)44-62)59-39-35-57(36-40-59)65(53-19-7-5-8-20-53)55-31-27-51(28-32-55)52-29-33-56(34-30-52)66(54-21-9-6-10-22-54)58-37-41-60(42-38-58)68(63-25-13-17-49(3)45-63)64-26-14-18-50(4)46-64;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;3*11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;;;;1-2/h5-46H,1-4H3;1-32H;1-7,9-11H;3*1-6,11H;3-4,6-7H,1-2H3;1H4;;;1-2H2/q;;-1;;;;;;+3;;/p-3/i;;;;;;;;;;2D/hTD.
What are the key properties of CID 162270640?
CID 162270640 has a molecular weight of 2495.04 g/mol, XLogP of 41.82, 29 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162270640 is sourced from PubChem (CID 162270640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).