About CID 157218193
CID 157218193 (PubChem CID 157218193) has the molecular formula C112H81AlIrN6OPS-2
and a molecular weight of 1810.17 g/mol.
Molecular Properties
| Compound Name | CID 157218193 |
|---|
| PubChem CID | 157218193 |
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| Molecular Formula | C112H81AlIrN6OPS-2 |
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| Molecular Weight | 1810.17 g/mol |
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| Exact Mass | 1809.54 |
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| IUPAC Name | — |
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| SMILES | Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[AlH]Oc1cccc2cccnc12.[H]/P=N/[2H].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)sc1c(-c3ccc4c5ccccc5c5ccccc5c4c3)cccc12 |
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| InChI | InChI=1S/C44H32N2.C30H18S.C18H14N.C11H8N.C9H7NO.Al.Ir.H2NP.H/c1-3-17-37(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;1-2-10-23-21(8-1)22-9-3-4-11-24(22)28-18-19(16-17-25(23)28)20-13-7-14-27-26-12-5-6-15-29(26)31-30(20)27;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;1-2;/h1-32H;1-18H;2-10,12-13H,1H3;1-6,8-9H;1-6,11H;;;1-2H;/q;;2*-1;;+1;;;/p-1/i/hD |
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| InChIKey | ZCKHQSIXERKSOJ-DYCDLGHISA-M |
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| XLogP | 31.17 |
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| TPSA | 78.23 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 123 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1810.17 |
| LogP ≤ 5 | 31.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 157218193?
The IUPAC name of CID 157218193 (CID 157218193) is not available.
What is the SMILES notation for CID 157218193?
The canonical SMILES for CID 157218193 is Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[AlH]Oc1cccc2cccnc12.[H]/P=N/[2H].[Ir].[c-]1ccccc1-c1ccccn1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)sc1c(-c3ccc4c5ccccc5c5ccccc5c4c3)cccc12.
What is the InChIKey of CID 157218193?
The InChIKey is ZCKHQSIXERKSOJ-DYCDLGHISA-M. The full InChI is InChI=1S/C44H32N2.C30H18S.C18H14N.C11H8N.C9H7NO.Al.Ir.H2NP.H/c1-3-17-37(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;1-2-10-23-21(8-1)22-9-3-4-11-24(22)28-18-19(16-17-25(23)28)20-13-7-14-27-26-12-5-6-15-29(26)31-30(20)27;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;1-2;/h1-32H;1-18H;2-10,12-13H,1H3;1-6,8-9H;1-6,11H;;;1-2H;/q;;2*-1;;+1;;;/p-1/i/hD.
What are the key properties of CID 157218193?
CID 157218193 has a molecular weight of 1810.17 g/mol, XLogP of 31.17, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157218193 is sourced from PubChem (CID 157218193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).