About CID 161105467
CID 161105467 (PubChem CID 161105467) has the molecular formula C119H82F20LiN16O3+
and a molecular weight of 2170.97 g/mol.
Molecular Properties
| Compound Name | CID 161105467 |
|---|
| PubChem CID | 161105467 |
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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(C)C1=CC2=C3C=C(N(C)C)C=CN3CCCN2C=C1.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.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.C31H11F11N4O2.C22H28N4.C18H25N3.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;1-14(2)15-6-10-20-8-5-9-21-11-7-16(19(3)4)13-18(21)17(20)12-15;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2-9H,1H3;2-9H,1H3;5-8,11-14H,9-10,15-16H2,1-4H3;6-7,10-14H,5,8-9H2,1-4H3;1-6,11H;/q;;;;;+1 |
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| InChIKey | UIZKBPVLZPLIKX-UHFFFAOYSA-N |
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| XLogP | 23.90 |
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| TPSA | 223.78 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 |
|---|
| MW ≤ 500 | 2170.97 |
| LogP ≤ 5 | 23.90 |
| 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 161105467?
The IUPAC name of CID 161105467 (CID 161105467) is not available.
What is the SMILES notation for CID 161105467?
The canonical SMILES for CID 161105467 is CC(C)C1=CC2=C3C=C(N(C)C)C=CN3CCCN2C=C1.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.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 161105467?
The InChIKey is UIZKBPVLZPLIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H11F9N4.C31H11F11N4O2.C22H28N4.C18H25N3.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;1-14(2)15-6-10-20-8-5-9-21-11-7-16(19(3)4)13-18(21)17(20)12-15;11-8-5-1-3-7-4-2-6-10-9(7)8;/h2-9H,1H3;2-9H,1H3;5-8,11-14H,9-10,15-16H2,1-4H3;6-7,10-14H,5,8-9H2,1-4H3;1-6,11H;/q;;;;;+1.
What are the key properties of CID 161105467?
CID 161105467 has a molecular weight of 2170.97 g/mol, XLogP of 23.90, 5 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161105467 is sourced from PubChem (CID 161105467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).