CID 158472275

C157H130F2Ir8N10O11-8 — CID 158472275

About CID 158472275

CID 158472275 (PubChem CID 158472275) has the molecular formula C157H130F2Ir8N10O11-8 and a molecular weight of 3908.56 g/mol.

Molecular Properties

• Compound Name: CID 158472275
• PubChem CID: 158472275
• Molecular Formula: C157H130F2Ir8N10O11-8
• Molecular Weight: 3908.56 g/mol
• Exact Mass: 3912.70
• IUPAC Name: —
• SMILES: CC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1cnc2ccccc2n1.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C20H13N2.C19H18N.C16H8F2N.4C15H10N.C14H9N2.C8H10O3.4C5H8O2.8Ir/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-11(7-3-1)14-10-15-12-8-4-5-9-13(12)16-14;1-5(9)8-6(10)3-2-4-7(8)11;4*1-4(6)3-5(2)7;;;;;;;;/h1-11,13-14H;4-8,10-13H,1-3H3;1-4,6-9H;3*1-7,9-11H;1-6,8-11H;1-6,8-10H;10H,2-4H2,1H3;4*3,6H,1-2H3;;;;;;;;/q8*-1
• InChIKey: GHJLRNLPMPOHFO-UHFFFAOYSA-N
• XLogP: 37.09
• TPSA: 332.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3908.56
LogP ≤ 5	37.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158472275?

The IUPAC name of CID 158472275 (CID 158472275) is not available.

What is the SMILES notation for CID 158472275?

The canonical SMILES for CID 158472275 is CC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1cnc2ccccc2n1.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of CID 158472275?

The InChIKey is GHJLRNLPMPOHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N2.C19H18N.C16H8F2N.4C15H10N.C14H9N2.C8H10O3.4C5H8O2.8Ir/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-2-6-11(7-3-1)14-10-15-12-8-4-5-9-13(12)16-14;1-5(9)8-6(10)3-2-4-7(8)11;4*1-4(6)3-5(2)7;;;;;;;;/h1-11,13-14H;4-8,10-13H,1-3H3;1-4,6-9H;3*1-7,9-11H;1-6,8-11H;1-6,8-10H;10H,2-4H2,1H3;4*3,6H,1-2H3;;;;;;;;/q8*-1;;;;;;;;;;;;;.

What are the key properties of CID 158472275?

CID 158472275 has a molecular weight of 3908.56 g/mol, XLogP of 37.09, 13 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158472275 is sourced from PubChem (CID 158472275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).