CID 161114055

C99H79FIr5N11OS-5 — CID 161114055

About CID 161114055

CID 161114055 (PubChem CID 161114055) has the molecular formula C99H79FIr5N11OS-5 and a molecular weight of 2450.95 g/mol.

Molecular Properties

• Compound Name: CID 161114055
• PubChem CID: 161114055
• Molecular Formula: C99H79FIr5N11OS-5
• Molecular Weight: 2450.95 g/mol
• Exact Mass: 2453.43
• IUPAC Name: —
• SMILES: Cc1cc(C)c(-c2cc[c-]c3c4ncoc4c4c(C)cc(C)cc4c23)c(C)c1.Cc1cc2c3cccc(C)c3c3ncc[c-]c3n2n1.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3cc(CC(C)(C)C)sc3n12.Cc1cn2c3cccc(C)c3c3ncc[c-]c3c2n1.Fc1c[c-]c2c(c1)c1ccccc1n1ccnc21.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C26H25N2S.C26H22NO.2C16H12N3.C15H8FN2.5Ir/c1-16-9-8-10-17(2)23(16)22-15-27-24-20-12-7-6-11-19(20)21-13-18(14-26(3,4)5)29-25(21)28(22)24;1-14-9-16(3)22(17(4)10-14)19-7-6-8-20-24(19)21-12-15(2)11-18(5)23(21)26-25(20)27-13-28-26;1-10-5-3-7-13-14(10)15-12(6-4-8-17-15)16-18-11(2)9-19(13)16;1-10-5-3-6-12-14-9-11(2)18-19(14)13-7-4-8-17-16(13)15(10)12;16-10-5-6-12-13(9-10)11-3-1-2-4-14(11)18-8-7-17-15(12)18;;;;;/h6-11,13,15H,14H2,1-5H3;6-7,9-13H,1-5H3;3-5,7-9H,1-2H3;3-6,8-9H,1-2H3;1-5,7-9H;;;;;/q5*-1
• InChIKey: UISWAPIKYJLPDK-UHFFFAOYSA-N
• XLogP: 24.99
• TPSA: 121.01 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2450.95
LogP ≤ 5	24.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 161114055?

The IUPAC name of CID 161114055 (CID 161114055) is not available.

What is the SMILES notation for CID 161114055?

The canonical SMILES for CID 161114055 is Cc1cc(C)c(-c2cc[c-]c3c4ncoc4c4c(C)cc(C)cc4c23)c(C)c1.Cc1cc2c3cccc(C)c3c3ncc[c-]c3n2n1.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3cc(CC(C)(C)C)sc3n12.Cc1cn2c3cccc(C)c3c3ncc[c-]c3c2n1.Fc1c[c-]c2c(c1)c1ccccc1n1ccnc21.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of CID 161114055?

The InChIKey is UISWAPIKYJLPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N2S.C26H22NO.2C16H12N3.C15H8FN2.5Ir/c1-16-9-8-10-17(2)23(16)22-15-27-24-20-12-7-6-11-19(20)21-13-18(14-26(3,4)5)29-25(21)28(22)24;1-14-9-16(3)22(17(4)10-14)19-7-6-8-20-24(19)21-12-15(2)11-18(5)23(21)26-25(20)27-13-28-26;1-10-5-3-7-13-14(10)15-12(6-4-8-17-15)16-18-11(2)9-19(13)16;1-10-5-3-6-12-14-9-11(2)18-19(14)13-7-4-8-17-16(13)15(10)12;16-10-5-6-12-13(9-10)11-3-1-2-4-14(11)18-8-7-17-15(12)18;;;;;/h6-11,13,15H,14H2,1-5H3;6-7,9-13H,1-5H3;3-5,7-9H,1-2H3;3-6,8-9H,1-2H3;1-5,7-9H;;;;;/q5*-1;;;;;.

What are the key properties of CID 161114055?

CID 161114055 has a molecular weight of 2450.95 g/mol, XLogP of 24.99, 3 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161114055 is sourced from PubChem (CID 161114055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).