CID 157186529

C123H109F3Ir3N8O4-2 — CID 157186529

About CID 157186529

CID 157186529 (PubChem CID 157186529) has the molecular formula C123H109F3Ir3N8O4-2 and a molecular weight of 2396.92 g/mol.

Molecular Properties

• Compound Name: CID 157186529
• PubChem CID: 157186529
• Molecular Formula: C123H109F3Ir3N8O4-2
• Molecular Weight: 2396.92 g/mol
• Exact Mass: 2397.74
• IUPAC Name: —
• SMILES: C.C.C.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21
• InChI: InChI=1S/C25H21N2.C24H17N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.3CH4.3Ir/c1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-4(6)3-5(2)7;;;;;;/h4-12,14H,13H2,1-3H3;1-15H,16H2;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;3*1H4;;;/q2*+1;4*-1
• InChIKey: KWRQMXCSTKGWLZ-UHFFFAOYSA-N
• XLogP: 30.18
• TPSA: 143.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2396.92
LogP ≤ 5	30.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157186529?

The IUPAC name of CID 157186529 (CID 157186529) is not available.

What is the SMILES notation for CID 157186529?

The canonical SMILES for CID 157186529 is C.C.C.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.

What is the InChIKey of CID 157186529?

The InChIKey is KWRQMXCSTKGWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2.C24H17N2.C18H14N.C16H9F3N.C15H10N.C12H10N.2C5H8O2.3CH4.3Ir/c1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-4(6)3-5(2)7;;;;;;/h4-12,14H,13H2,1-3H3;1-15H,16H2;3-6,8-11H,1-2H3;1-5,7-10H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;3*1H4;;;/q2*+1;4*-1;;;;;;;;.

What are the key properties of CID 157186529?

CID 157186529 has a molecular weight of 2396.92 g/mol, XLogP of 30.18, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157186529 is sourced from PubChem (CID 157186529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).