About CID 162149692
CID 162149692 (PubChem CID 162149692) has the molecular formula C119H82F20LiN16O3+
and a molecular weight of 2170.97 g/mol.
Molecular Properties
| Compound Name | CID 162149692 |
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| PubChem CID | 162149692 |
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| Molecular Formula | C119H82F20LiN16O3+ |
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| Molecular Weight | 2170.97 g/mol |
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| Exact Mass | 2169.66 |
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| IUPAC Name | — |
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| SMILES | CC(F)(F)c1cc(C(F)(F)F)c2nc3c4ccc5c(=O)n6c7cc(C(F)(F)F)cc(C(F)(F)F)c7cc6c6ccc(c(=O)n3c2c1)c4c56.CN(C)C1=CC2=C3C=C(N(C)C)C=CN3CCCN2C=C1.CN1c2ccccc2N(C)C12CCCCC21N(C)c2ccccc2N1C.Cc1c(F)c(F)c(-c2ccc3c(c2)C(=C(C#N)C#N)c2cc4c(cc2-3)C(=C(C#N)C#N)c2cc(-c3c(F)c(F)c(F)c(F)c3F)ccc2-4)c(F)c1F.[Li+].[O-]c1cccc2ccc[nH+]c12 |
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| InChI | InChI=1S/C39H11F9N4.C32H12F11N3O2.C22H28N4.C17H24N4.C9H7NO.Li/c1-14-31(40)33(42)29(34(43)32(14)41)15-2-4-19-21-8-26-22(9-25(21)27(23(19)6-15)17(10-49)11-50)20-5-3-16(7-24(20)28(26)18(12-51)13-52)30-35(44)37(46)39(48)38(47)36(30)45;1-29(33,34)11-6-19(32(41,42)43)25-22(8-11)46-26(44-25)14-3-5-15-23-13(2-4-16(24(14)23)28(46)48)21-10-17-18(31(38,39)40)7-12(30(35,36)37)9-20(17)45(21)27(15)47;1-23-17-11-5-6-12-18(17)24(2)21(23)15-9-10-16-22(21)25(3)19-13-7-8-14-20(19)26(22)4;1-18(2)14-6-10-20-8-5-9-21-11-7-15(19(3)4)13-17(21)16(20)12-14;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2-9H,1H3;2-10H,1H3;5-8,11-14H,9-10,15-16H2,1-4H3;6-7,10-13H,5,8-9H2,1-4H3;1-6,11H;/q;;;;;+1 |
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| InChIKey | ZLAKMUDDSYIYGR-UHFFFAOYSA-N |
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| XLogP | 23.37 |
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| TPSA | 214.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 159 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 2170.97 |
| LogP ≤ 5 | 23.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 162149692?
The IUPAC name of CID 162149692 (CID 162149692) is not available.
What is the SMILES notation for CID 162149692?
The canonical SMILES for CID 162149692 is CC(F)(F)c1cc(C(F)(F)F)c2nc3c4ccc5c(=O)n6c7cc(C(F)(F)F)cc(C(F)(F)F)c7cc6c6ccc(c(=O)n3c2c1)c4c56.CN(C)C1=CC2=C3C=C(N(C)C)C=CN3CCCN2C=C1.CN1c2ccccc2N(C)C12CCCCC21N(C)c2ccccc2N1C.Cc1c(F)c(F)c(-c2ccc3c(c2)C(=C(C#N)C#N)c2cc4c(cc2-3)C(=C(C#N)C#N)c2cc(-c3c(F)c(F)c(F)c(F)c3F)ccc2-4)c(F)c1F.[Li+].[O-]c1cccc2ccc[nH+]c12.
What is the InChIKey of CID 162149692?
The InChIKey is ZLAKMUDDSYIYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H11F9N4.C32H12F11N3O2.C22H28N4.C17H24N4.C9H7NO.Li/c1-14-31(40)33(42)29(34(43)32(14)41)15-2-4-19-21-8-26-22(9-25(21)27(23(19)6-15)17(10-49)11-50)20-5-3-16(7-24(20)28(26)18(12-51)13-52)30-35(44)37(46)39(48)38(47)36(30)45;1-29(33,34)11-6-19(32(41,42)43)25-22(8-11)46-26(44-25)14-3-5-15-23-13(2-4-16(24(14)23)28(46)48)21-10-17-18(31(38,39)40)7-12(30(35,36)37)9-20(17)45(21)27(15)47;1-23-17-11-5-6-12-18(17)24(2)21(23)15-9-10-16-22(21)25(3)19-13-7-8-14-20(19)26(22)4;1-18(2)14-6-10-20-8-5-9-21-11-7-15(19(3)4)13-17(21)16(20)12-14;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2-9H,1H3;2-10H,1H3;5-8,11-14H,9-10,15-16H2,1-4H3;6-7,10-13H,5,8-9H2,1-4H3;1-6,11H;/q;;;;;+1.
What are the key properties of CID 162149692?
CID 162149692 has a molecular weight of 2170.97 g/mol, XLogP of 23.37, 5 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162149692 is sourced from PubChem (CID 162149692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).