CID 158903542

C121H121Ir5N11Y5-10 — CID 158903542

About CID 158903542

CID 158903542 (PubChem CID 158903542) has the molecular formula C121H121Ir5N11Y5-10 and a molecular weight of 3134.99 g/mol.

Molecular Properties

• Compound Name: CID 158903542
• PubChem CID: 158903542
• Molecular Formula: C121H121Ir5N11Y5-10
• Molecular Weight: 3134.99 g/mol
• Exact Mass: 3137.33
• IUPAC Name: —
• SMILES: CN(C)c1ccc2c3ccc[c-]c3c3nccn3c2c1.Cc1cc2c3ccc[c-]c3c3ncc(-c4c(C(C)C)cccc4C(C)C)n3c2cc1C.Cc1cc[c-]c2c1c1cc(C(C)(C)C)ccc1n1c3cc(C(C)C)ccc3nc21.Cc1ccc2c(c1)c1ccc[c-]c1c1nccn21.Cc1cccc(C)c1-c1cc(C(C)(C)C)cc2c3ccc[c-]c3c3nccn3c12.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ir].[Ir].[Ir].[Ir].[Ir].[Y].[Y].[Y].[Y].[Y]
• InChI: InChI=1S/C29H29N2.C27H27N2.C27H25N2.C17H14N3.C16H11N2.5CH3.5Ir.5Y/c1-17(2)21-12-9-13-22(18(3)4)28(21)27-16-30-29-24-11-8-7-10-23(24)25-14-19(5)20(6)15-26(25)31(27)29;1-16(2)18-10-12-22-24(14-18)29-23-13-11-19(27(4,5)6)15-21(23)25-17(3)8-7-9-20(25)26(29)28-22;1-17-9-8-10-18(2)24(17)23-16-19(27(3,4)5)15-22-20-11-6-7-12-21(20)26-28-13-14-29(26)25(22)23;1-19(2)12-7-8-14-13-5-3-4-6-15(13)17-18-9-10-20(17)16(14)11-12;1-11-6-7-15-14(10-11)12-4-2-3-5-13(12)16-17-8-9-18(15)16;;;;;;;;;;;;;;;/h7-10,12-18H,1-6H3;7-8,10-16H,1-6H3;6-11,13-16H,1-5H3;3-5,7-11H,1-2H3;2-4,6-10H,1H3;5*1H3;;;;;;;;;;/q10*-1
• InChIKey: HUACRXLGXCTGPH-UHFFFAOYSA-N
• XLogP: 31.80
• TPSA: 89.74 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3134.99
LogP ≤ 5	31.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158903542?

The IUPAC name of CID 158903542 (CID 158903542) is not available.

What is the SMILES notation for CID 158903542?

The canonical SMILES for CID 158903542 is CN(C)c1ccc2c3ccc[c-]c3c3nccn3c2c1.Cc1cc2c3ccc[c-]c3c3ncc(-c4c(C(C)C)cccc4C(C)C)n3c2cc1C.Cc1cc[c-]c2c1c1cc(C(C)(C)C)ccc1n1c3cc(C(C)C)ccc3nc21.Cc1ccc2c(c1)c1ccc[c-]c1c1nccn21.Cc1cccc(C)c1-c1cc(C(C)(C)C)cc2c3ccc[c-]c3c3nccn3c12.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Ir].[Ir].[Ir].[Ir].[Ir].[Y].[Y].[Y].[Y].[Y].

What is the InChIKey of CID 158903542?

The InChIKey is HUACRXLGXCTGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N2.C27H27N2.C27H25N2.C17H14N3.C16H11N2.5CH3.5Ir.5Y/c1-17(2)21-12-9-13-22(18(3)4)28(21)27-16-30-29-24-11-8-7-10-23(24)25-14-19(5)20(6)15-26(25)31(27)29;1-16(2)18-10-12-22-24(14-18)29-23-13-11-19(27(4,5)6)15-21(23)25-17(3)8-7-9-20(25)26(29)28-22;1-17-9-8-10-18(2)24(17)23-16-19(27(3,4)5)15-22-20-11-6-7-12-21(20)26-28-13-14-29(26)25(22)23;1-19(2)12-7-8-14-13-5-3-4-6-15(13)17-18-9-10-20(17)16(14)11-12;1-11-6-7-15-14(10-11)12-4-2-3-5-13(12)16-17-8-9-18(15)16;;;;;;;;;;;;;;;/h7-10,12-18H,1-6H3;7-8,10-16H,1-6H3;6-11,13-16H,1-5H3;3-5,7-11H,1-2H3;2-4,6-10H,1H3;5*1H3;;;;;;;;;;/q10*-1;;;;;;;;;;.

What are the key properties of CID 158903542?

CID 158903542 has a molecular weight of 3134.99 g/mol, XLogP of 31.80, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158903542 is sourced from PubChem (CID 158903542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).