About CID 157087202
CID 157087202 (PubChem CID 157087202) has the molecular formula C110H81Ir4N14S2-2
and a molecular weight of 2431.96 g/mol.
Molecular Properties
| Compound Name | CID 157087202 |
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| PubChem CID | 157087202 |
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| Molecular Formula | C110H81Ir4N14S2-2 |
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| Molecular Weight | 2431.96 g/mol |
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| Exact Mass | 2433.47 |
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| IUPAC Name | — |
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| SMILES | CC(C)(C)Cc1ccc2c(c1)c1ccc[c-]c1c1nc3ncsc3n21.CC(C)(C)Cc1ccc2c(c1)c1ccc[c-]c1c1nc3ncsc3n21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nc3ccccc3n1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.c1cc2c3c(c1)c1ccccc1n1c4ccccc4[n+](c31)C2 |
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| InChI | InChI=1S/2C21H18N3S.C20H13N2.C19H11N2.C15H9N2.C14H12N2.4Ir/c2*1-21(2,3)11-13-8-9-17-16(10-13)14-6-4-5-7-15(14)19-23-18-20(24(17)19)25-12-22-18;1-2-9-16-14(7-1)15-8-5-6-13-12-21-17-10-3-4-11-18(17)22(16)20(21)19(13)15;1-2-9-15-13(7-1)14-8-3-5-11-17(14)21-18-12-6-4-10-16(18)20-19(15)21;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;/h2*4-6,8-10,12H,11H2,1-3H3;1-11H,12H2;1-8,10-12H;1-6,8-10H;2-7,9-11H,1H3;;;;/q2*-1;+1;2*-1;-2;;;;+3 |
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| InChIKey | RRJMBNMDZXFFRX-UHFFFAOYSA-N |
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| XLogP | 26.55 |
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| TPSA | 109.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 130 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2431.96 |
| LogP ≤ 5 | 26.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', '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 157087202?
The IUPAC name of CID 157087202 (CID 157087202) is not available.
What is the SMILES notation for CID 157087202?
The canonical SMILES for CID 157087202 is CC(C)(C)Cc1ccc2c(c1)c1ccc[c-]c1c1nc3ncsc3n21.CC(C)(C)Cc1ccc2c(c1)c1ccc[c-]c1c1nc3ncsc3n21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nc3ccccc3n1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.c1cc2c3c(c1)c1ccccc1n1c4ccccc4[n+](c31)C2.
What is the InChIKey of CID 157087202?
The InChIKey is RRJMBNMDZXFFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H18N3S.C20H13N2.C19H11N2.C15H9N2.C14H12N2.4Ir/c2*1-21(2,3)11-13-8-9-17-16(10-13)14-6-4-5-7-15(14)19-23-18-20(24(17)19)25-12-22-18;1-2-9-16-14(7-1)15-8-5-6-13-12-21-17-10-3-4-11-18(17)22(16)20(21)19(13)15;1-2-9-15-13(7-1)14-8-3-5-11-17(14)21-18-12-6-4-10-16(18)20-19(15)21;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;/h2*4-6,8-10,12H,11H2,1-3H3;1-11H,12H2;1-8,10-12H;1-6,8-10H;2-7,9-11H,1H3;;;;/q2*-1;+1;2*-1;-2;;;;+3.
What are the key properties of CID 157087202?
CID 157087202 has a molecular weight of 2431.96 g/mol, XLogP of 26.55, 3 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157087202 is sourced from PubChem (CID 157087202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).