About CID 158200596
CID 158200596 (PubChem CID 158200596) has the molecular formula C140H113BIrLi2N10OPV-
and a molecular weight of 2250.34 g/mol.
Molecular Properties
| Compound Name | CID 158200596 |
|---|
| PubChem CID | 158200596 |
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| Molecular Formula | C140H113BIrLi2N10OPV- |
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| Molecular Weight | 2250.34 g/mol |
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| Exact Mass | 2249.83 |
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| IUPAC Name | — |
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| SMILES | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc21.Cc1cccnc1-c1[c-]cccc1.[CH3-].[CH3-].[H]/P=N/[B].[H][H].[H][H].[Ir].[Li+].[Li+].[O-]c1cccc2ccc[nH+]c12.[V].c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)Cc3ccccc3-5)n2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1 |
|---|
| InChI | InChI=1S/C44H32N2.C39H31N.C34H22N4.C12H10N.C9H7NO.2CH3.BHNP.Ir.2Li.V.2H2/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;1-39(2)37-16-10-9-15-35(37)36-26-25-34(27-38(36)39)40(32-21-17-30(18-22-32)28-11-5-3-6-12-28)33-23-19-31(20-24-33)29-13-7-4-8-14-29;1-3-11-22(12-4-1)32-35-33(23-13-5-2-6-14-23)37-34(36-32)38-30-18-10-9-17-27(30)29-21-28-25(20-31(29)38)19-24-15-7-8-16-26(24)28;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;1-2-3;;;;;;/h1-32H;3-27H,1-2H3;1-18,20-21H,19H2;2-7,9H,1H3;1-6,11H;2*1H3;3H;;;;;2*1H/q;;;-1;;2*-1;;;2*+1;;; |
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| InChIKey | WLXCOAGAIRERQA-UHFFFAOYSA-N |
|---|
| XLogP | 30.65 |
|---|
| TPSA | 115.77 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 157 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2250.34 |
| LogP ≤ 5 | 30.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 158200596?
The IUPAC name of CID 158200596 (CID 158200596) is not available.
What is the SMILES notation for CID 158200596?
The canonical SMILES for CID 158200596 is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc21.Cc1cccnc1-c1[c-]cccc1.[CH3-].[CH3-].[H]/P=N/[B].[H][H].[H][H].[Ir].[Li+].[Li+].[O-]c1cccc2ccc[nH+]c12.[V].c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)Cc3ccccc3-5)n2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of CID 158200596?
The InChIKey is WLXCOAGAIRERQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2.C39H31N.C34H22N4.C12H10N.C9H7NO.2CH3.BHNP.Ir.2Li.V.2H2/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;1-39(2)37-16-10-9-15-35(37)36-26-25-34(27-38(36)39)40(32-21-17-30(18-22-32)28-11-5-3-6-12-28)33-23-19-31(20-24-33)29-13-7-4-8-14-29;1-3-11-22(12-4-1)32-35-33(23-13-5-2-6-14-23)37-34(36-32)38-30-18-10-9-17-27(30)29-21-28-25(20-31(29)38)19-24-15-7-8-16-26(24)28;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;11-8-5-1-3-7-4-2-6-10-9(7)8;;;1-2-3;;;;;;/h1-32H;3-27H,1-2H3;1-18,20-21H,19H2;2-7,9H,1H3;1-6,11H;2*1H3;3H;;;;;2*1H/q;;;-1;;2*-1;;;2*+1;;;.
What are the key properties of CID 158200596?
CID 158200596 has a molecular weight of 2250.34 g/mol, XLogP of 30.65, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158200596 is sourced from PubChem (CID 158200596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).