About CID 157263688
CID 157263688 (PubChem CID 157263688) has the molecular formula C118H83F20LiN17O3+
and a molecular weight of 2173.98 g/mol.
Molecular Properties
| Compound Name | CID 157263688 |
|---|
| PubChem CID | 157263688 |
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| Molecular Formula | C118H83F20LiN17O3+ |
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| Molecular Weight | 2173.98 g/mol |
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| Exact Mass | 2172.67 |
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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)c7nc6c6ccc(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/C39H13F9N4.C31H11F11N4O2.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;1-28(32,33)10-6-16(30(37,38)39)22-18(8-10)45-24(43-22)12-2-5-15-21-13(3-4-14(20(12)21)26(45)47)25-44-23-17(31(40,41)42)7-11(29(34,35)36)9-19(23)46(25)27(15)48;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;/h2-9,18,28H,1H3;2-9H,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 | AXTHLRAAFMWNSH-UHFFFAOYSA-N |
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| XLogP | 22.71 |
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| TPSA | 227.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 19 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 159 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2173.98 |
| LogP ≤ 5 | 22.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 19 |
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 157263688?
The IUPAC name of CID 157263688 (CID 157263688) is not available.
What is the SMILES notation for CID 157263688?
The canonical SMILES for CID 157263688 is CC(F)(F)c1cc(C(F)(F)F)c2nc3c4ccc5c(=O)n6c7cc(C(F)(F)F)cc(C(F)(F)F)c7nc6c6ccc(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 157263688?
The InChIKey is AXTHLRAAFMWNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H13F9N4.C31H11F11N4O2.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;1-28(32,33)10-6-16(30(37,38)39)22-18(8-10)45-24(43-22)12-2-5-15-21-13(3-4-14(20(12)21)26(45)47)25-44-23-17(31(40,41)42)7-11(29(34,35)36)9-19(23)46(25)27(15)48;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;/h2-9,18,28H,1H3;2-9H,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 157263688?
CID 157263688 has a molecular weight of 2173.98 g/mol, XLogP of 22.71, 6 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157263688 is sourced from PubChem (CID 157263688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).