CID 157168641

C178H138F8Ir8N13O3P-9 — CID 157168641

About CID 157168641

CID 157168641 (PubChem CID 157168641) has the molecular formula C178H138F8Ir8N13O3P-9 and a molecular weight of 4227.84 g/mol.

Molecular Properties

• Compound Name: CID 157168641
• PubChem CID: 157168641
• Molecular Formula: C178H138F8Ir8N13O3P-9
• Molecular Weight: 4227.84 g/mol
• Exact Mass: 4231.77
• IUPAC Name: —
• SMILES: CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1ccc(N(c2ccc(C)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1cccc(-c2[c-]cccc2)n1.FC(F)(F)c1cc(-c2[c-]cccc2)[n-]n1.FCc1cccc(-c2[c-]cccc2)n1.O=Pc1cccc(-c2[c-]cccc2)n1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C25H21N2.4C18H13FN.C18H14N.C13H12N.C12H9FN.C12H10N.C11H7NOP.C10H5F3N2.C5H8O2.8Ir/c1-19-9-13-22(14-10-19)27(23-15-11-20(2)12-16-23)24-7-5-6-21(18-24)25-8-3-4-17-26-25;4*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;13-9-11-7-4-8-12(14-11)10-5-2-1-3-6-10;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;13-14-11-8-4-7-10(12-11)9-5-2-1-3-6-9;11-10(12,13)9-6-8(14-15-9)7-4-2-1-3-5-7;1-4(6)3-5(2)7;;;;;;;;/h3-5,7-18H,1-2H3;4*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-4,6-9H,1-2H3;1-5,7-8H,9H2;2-7,9H,1H3;1-5,7-8H;1-4,6H;3,6H,1-2H3;;;;;;;;/q10*-1;-2;;;;;;;;;+3
• InChIKey: PUIOPWGKHMSZLV-UHFFFAOYSA-N
• XLogP: 43.95
• TPSA: 213.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4227.84
LogP ≤ 5	43.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157168641?

The IUPAC name of CID 157168641 (CID 157168641) is not available.

What is the SMILES notation for CID 157168641?

The canonical SMILES for CID 157168641 is CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1ccc(N(c2ccc(C)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1cccc(-c2[c-]cccc2)n1.FC(F)(F)c1cc(-c2[c-]cccc2)[n-]n1.FCc1cccc(-c2[c-]cccc2)n1.O=Pc1cccc(-c2[c-]cccc2)n1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of CID 157168641?

The InChIKey is PUIOPWGKHMSZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2.4C18H13FN.C18H14N.C13H12N.C12H9FN.C12H10N.C11H7NOP.C10H5F3N2.C5H8O2.8Ir/c1-19-9-13-22(14-10-19)27(23-15-11-20(2)12-16-23)24-7-5-6-21(18-24)25-8-3-4-17-26-25;4*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;13-9-11-7-4-8-12(14-11)10-5-2-1-3-6-10;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;13-14-11-8-4-7-10(12-11)9-5-2-1-3-6-9;11-10(12,13)9-6-8(14-15-9)7-4-2-1-3-5-7;1-4(6)3-5(2)7;;;;;;;;/h3-5,7-18H,1-2H3;4*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-4,6-9H,1-2H3;1-5,7-8H,9H2;2-7,9H,1H3;1-5,7-8H;1-4,6H;3,6H,1-2H3;;;;;;;;/q10*-1;-2;;;;;;;;;+3.

What are the key properties of CID 157168641?

CID 157168641 has a molecular weight of 4227.84 g/mol, XLogP of 43.95, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157168641 is sourced from PubChem (CID 157168641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).