CID 157464434

C98H67F12Ir4N19O8-4 — CID 157464434

About CID 157464434

CID 157464434 (PubChem CID 157464434) has the molecular formula C98H67F12Ir4N19O8-4 and a molecular weight of 2635.58 g/mol.

Molecular Properties

• Compound Name: CID 157464434
• PubChem CID: 157464434
• Molecular Formula: C98H67F12Ir4N19O8-4
• Molecular Weight: 2635.58 g/mol
• Exact Mass: 2637.38
• IUPAC Name: —
• SMILES: Cc1cc(C(F)(F)F)nn1-c1[c-]cc(C(F)(F)F)nc1.Cc1cc(C(F)(F)F)nn1-c1[c-]ccnc1.Cc1cn2c3ccccc3c3nc(F)c[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Fc1c[c-]c(-c2ccccn2)c(F)n1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C15H9FN3.4C13H10N2O2.C11H6F6N3.C10H7F3N3.C10H5F2N2.4Ir/c1-9-8-19-12-5-3-2-4-10(12)14-11(15(19)17-9)6-7-13(16)18-14;4*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;1-6-4-9(11(15,16)17)19-20(6)7-2-3-8(18-5-7)10(12,13)14;1-7-5-9(10(11,12)13)15-16(7)8-3-2-4-14-6-8;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;;;;/h2-5,7-8H,1H3;4*2-7H,1H3,(H,16,17);3-5H,1H3;2,4-6H,1H3;1-3,5-6H;;;;/q-1;;;;;3*-1
• InChIKey: QZNASDQZPBQGFS-UHFFFAOYSA-N
• XLogP: 21.00
• TPSA: 337.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 7
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2635.58
LogP ≤ 5	21.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 157464434?

The IUPAC name of CID 157464434 (CID 157464434) is not available.

What is the SMILES notation for CID 157464434?

The canonical SMILES for CID 157464434 is Cc1cc(C(F)(F)F)nn1-c1[c-]cc(C(F)(F)F)nc1.Cc1cc(C(F)(F)F)nn1-c1[c-]ccnc1.Cc1cn2c3ccccc3c3nc(F)c[c-]c3c2n1.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Cn1c2ccccc2c2cc(C(=O)O)ncc21.Fc1c[c-]c(-c2ccccn2)c(F)n1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of CID 157464434?

The InChIKey is QZNASDQZPBQGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN3.4C13H10N2O2.C11H6F6N3.C10H7F3N3.C10H5F2N2.4Ir/c1-9-8-19-12-5-3-2-4-10(12)14-11(15(19)17-9)6-7-13(16)18-14;4*1-15-11-5-3-2-4-8(11)9-6-10(13(16)17)14-7-12(9)15;1-6-4-9(11(15,16)17)19-20(6)7-2-3-8(18-5-7)10(12,13)14;1-7-5-9(10(11,12)13)15-16(7)8-3-2-4-14-6-8;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;;;;/h2-5,7-8H,1H3;4*2-7H,1H3,(H,16,17);3-5H,1H3;2,4-6H,1H3;1-3,5-6H;;;;/q-1;;;;;3*-1;;;;.

What are the key properties of CID 157464434?

CID 157464434 has a molecular weight of 2635.58 g/mol, XLogP of 21.00, 7 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157464434 is sourced from PubChem (CID 157464434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).