CID 159129080

C186H212F12Ir5N7O10-5 — CID 159129080

About CID 159129080

CID 159129080 (PubChem CID 159129080) has the molecular formula C186H212F12Ir5N7O10-5 and a molecular weight of 3894.84 g/mol.

Molecular Properties

• Compound Name: CID 159129080
• PubChem CID: 159129080
• Molecular Formula: C186H212F12Ir5N7O10-5
• Molecular Weight: 3894.84 g/mol
• Exact Mass: 3896.43
• IUPAC Name: —
• SMILES: CC(C)(C)Cc1cc2ccnc3c4[c-]ccc5cccc(c(c1)c23)c54.CC(C)(Cc1cc2ccnc3c4[c-]ccc5cccc(c(c1)c23)c54)C(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c2c3nccc4cc(CC(C)(C)C(F)(F)F)cc(c5cccc(c1)c25)c43.Cc1[c-]c2c3ncnc4cc(CC(C)(C)C(F)(F)F)cc(c5cccc(c1)c25)c43.Cc1[c-]c2c3nncc4cc(CC(C)(C)C(F)(F)F)cc(c5cccc(c1)c25)c43.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C25H19F3N.2C24H18F3N2.C24H17F3N.C24H20N.5C13H24O2.5Ir/c1-14-9-16-5-4-6-18-19-12-15(13-24(2,3)25(26,27)28)11-17-7-8-29-23(22(17)19)20(10-14)21(16)18;1-13-7-15-5-4-6-17-18-10-14(11-23(2,3)24(25,26)27)9-16-12-28-29-22(21(16)18)19(8-13)20(15)17;1-13-7-15-5-4-6-16-17-9-14(11-23(2,3)24(25,26)27)10-19-21(17)22(29-12-28-19)18(8-13)20(15)16;1-23(2,24(25,26)27)13-14-11-16-9-10-28-22-18-8-4-6-15-5-3-7-17(20(15)18)19(12-14)21(16)22;1-24(2,3)14-15-12-17-10-11-25-23-19-9-5-7-16-6-4-8-18(21(16)19)20(13-15)22(17)23;5*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;;/h4-9,11-12H,13H2,1-3H3;2*4-7,9-10,12H,11H2,1-3H3;3-7,9-12H,13H2,1-2H3;4-8,10-13H,14H2,1-3H3;5*9-11,14H,5-8H2,1-4H3;;;;;/q5*-1
• InChIKey: CTIGJLGYQCXYKF-UHFFFAOYSA-N
• XLogP: 53.83
• TPSA: 276.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 44
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3894.84
LogP ≤ 5	53.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159129080?

The IUPAC name of CID 159129080 (CID 159129080) is not available.

What is the SMILES notation for CID 159129080?

The canonical SMILES for CID 159129080 is CC(C)(C)Cc1cc2ccnc3c4[c-]ccc5cccc(c(c1)c23)c54.CC(C)(Cc1cc2ccnc3c4[c-]ccc5cccc(c(c1)c23)c54)C(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c2c3nccc4cc(CC(C)(C)C(F)(F)F)cc(c5cccc(c1)c25)c43.Cc1[c-]c2c3ncnc4cc(CC(C)(C)C(F)(F)F)cc(c5cccc(c1)c25)c43.Cc1[c-]c2c3nncc4cc(CC(C)(C)C(F)(F)F)cc(c5cccc(c1)c25)c43.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of CID 159129080?

The InChIKey is CTIGJLGYQCXYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N.2C24H18F3N2.C24H17F3N.C24H20N.5C13H24O2.5Ir/c1-14-9-16-5-4-6-18-19-12-15(13-24(2,3)25(26,27)28)11-17-7-8-29-23(22(17)19)20(10-14)21(16)18;1-13-7-15-5-4-6-17-18-10-14(11-23(2,3)24(25,26)27)9-16-12-28-29-22(21(16)18)19(8-13)20(15)17;1-13-7-15-5-4-6-16-17-9-14(11-23(2,3)24(25,26)27)10-19-21(17)22(29-12-28-19)18(8-13)20(15)16;1-23(2,24(25,26)27)13-14-11-16-9-10-28-22-18-8-4-6-15-5-3-7-17(20(15)18)19(12-14)21(16)22;1-24(2,3)14-15-12-17-10-11-25-23-19-9-5-7-16-6-4-8-18(21(16)19)20(13-15)22(17)23;5*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;;/h4-9,11-12H,13H2,1-3H3;2*4-7,9-10,12H,11H2,1-3H3;3-7,9-12H,13H2,1-2H3;4-8,10-13H,14H2,1-3H3;5*9-11,14H,5-8H2,1-4H3;;;;;/q5*-1;;;;;;;;;;.

What are the key properties of CID 159129080?

CID 159129080 has a molecular weight of 3894.84 g/mol, XLogP of 53.83, 44 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159129080 is sourced from PubChem (CID 159129080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).