CID 165063901

C105H141AlClF10LiN21O16 — CID 165063901

About CID 165063901

CID 165063901 (PubChem CID 165063901) has the molecular formula C105H141AlClF10LiN21O16 and a molecular weight of 2212.77 g/mol.

Molecular Properties

• Compound Name: CID 165063901
• PubChem CID: 165063901
• Molecular Formula: C105H141AlClF10LiN21O16
• Molecular Weight: 2212.77 g/mol
• Exact Mass: 2211.04
• IUPAC Name: —
• SMILES: C.COC1CCC(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3ccc(OCC(F)F)nc32)CC1.COC1CCC(Nc2nc(Cl)ccc2C(=O)N(C)OC)CC1.COC1CCC(Nc2nc(OCC(F)F)ccc2C(=O)N(C)OC)CC1.COC1CCC(Nc2nc(OCC(F)F)ccc2C=O)CC1.COC1CCC(Nc2nc(OCC(F)F)ccc2CNc2ccc3nn(C)cc3c2)CC1.Cn1cc2cc(N)ccc2n1.OCC(F)F.[Al].[H-].[Li+]
• InChI: InChI=1S/C24H27F2N5O3.C23H29F2N5O2.C17H25F2N3O4.C15H22ClN3O3.C15H20F2N2O3.C8H9N3.C2H4F2O.CH4.Al.Li.H/c1-29-12-16-11-18(6-9-20(16)28-29)30-13-15-3-10-22(34-14-21(25)26)27-23(15)31(24(30)32)17-4-7-19(33-2)8-5-17;1-30-13-16-11-18(6-9-20(16)29-30)26-12-15-3-10-22(32-14-21(24)25)28-23(15)27-17-4-7-19(31-2)8-5-17;1-22(25-3)17(23)13-8-9-15(26-10-14(18)19)21-16(13)20-11-4-6-12(24-2)7-5-11;1-19(22-3)15(20)12-8-9-13(16)18-14(12)17-10-4-6-11(21-2)7-5-10;1-21-12-5-3-11(4-6-12)18-15-10(8-20)2-7-14(19-15)22-9-13(16)17;1-11-5-6-4-7(9)2-3-8(6)10-11;3-2(4)1-5;;;;/h3,6,9-12,17,19,21H,4-5,7-8,13-14H2,1-2H3;3,6,9-11,13,17,19,21,26H,4-5,7-8,12,14H2,1-2H3,(H,27,28);8-9,11-12,14H,4-7,10H2,1-3H3,(H,20,21);8-11H,4-7H2,1-3H3,(H,17,18);2,7-8,11-13H,3-6,9H2,1H3,(H,18,19);2-5H,9H2,1H3;2,5H,1H2;1H4;;;/q;;;;;;;;;+1;-1
• InChIKey: GLQAOHNMKDRRTI-UHFFFAOYSA-N
• XLogP: 16.26
• TPSA: 407.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 36
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2212.77
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 165063901?

The IUPAC name of CID 165063901 (CID 165063901) is not available.

What is the SMILES notation for CID 165063901?

The canonical SMILES for CID 165063901 is C.COC1CCC(N2C(=O)N(c3ccc4nn(C)cc4c3)Cc3ccc(OCC(F)F)nc32)CC1.COC1CCC(Nc2nc(Cl)ccc2C(=O)N(C)OC)CC1.COC1CCC(Nc2nc(OCC(F)F)ccc2C(=O)N(C)OC)CC1.COC1CCC(Nc2nc(OCC(F)F)ccc2C=O)CC1.COC1CCC(Nc2nc(OCC(F)F)ccc2CNc2ccc3nn(C)cc3c2)CC1.Cn1cc2cc(N)ccc2n1.OCC(F)F.[Al].[H-].[Li+].

What is the InChIKey of CID 165063901?

The InChIKey is GLQAOHNMKDRRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O3.C23H29F2N5O2.C17H25F2N3O4.C15H22ClN3O3.C15H20F2N2O3.C8H9N3.C2H4F2O.CH4.Al.Li.H/c1-29-12-16-11-18(6-9-20(16)28-29)30-13-15-3-10-22(34-14-21(25)26)27-23(15)31(24(30)32)17-4-7-19(33-2)8-5-17;1-30-13-16-11-18(6-9-20(16)29-30)26-12-15-3-10-22(32-14-21(24)25)28-23(15)27-17-4-7-19(31-2)8-5-17;1-22(25-3)17(23)13-8-9-15(26-10-14(18)19)21-16(13)20-11-4-6-12(24-2)7-5-11;1-19(22-3)15(20)12-8-9-13(16)18-14(12)17-10-4-6-11(21-2)7-5-10;1-21-12-5-3-11(4-6-12)18-15-10(8-20)2-7-14(19-15)22-9-13(16)17;1-11-5-6-4-7(9)2-3-8(6)10-11;3-2(4)1-5;;;;/h3,6,9-12,17,19,21H,4-5,7-8,13-14H2,1-2H3;3,6,9-11,13,17,19,21,26H,4-5,7-8,12,14H2,1-2H3,(H,27,28);8-9,11-12,14H,4-7,10H2,1-3H3,(H,20,21);8-11H,4-7H2,1-3H3,(H,17,18);2,7-8,11-13H,3-6,9H2,1H3,(H,18,19);2-5H,9H2,1H3;2,5H,1H2;1H4;;;/q;;;;;;;;;+1;-1.

What are the key properties of CID 165063901?

CID 165063901 has a molecular weight of 2212.77 g/mol, XLogP of 16.26, 36 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165063901 is sourced from PubChem (CID 165063901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).