2-(2-fluorobenzene-6-id-1-yl)-1,3-benzoxazole;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;bis(2-(1H-naphthalen-1-id-2-yl)pyridine);2-pyridin-2-yl-1,3-benzothiazole

C92H77FIr5N6O9S2-4 — CID 158448094

About 2-(2-fluorobenzene-6-id-1-yl)-1,3-benzoxazole;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;bis(2-(1H-naphthalen-1-id-2-yl)pyridine);2-pyridin-2-yl-1,3-benzothiazole

2-(2-fluorobenzene-6-id-1-yl)-1,3-benzoxazole;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;bis(2-(1H-naphthalen-1-id-2-yl)pyridine);2-pyridin-2-yl-1,3-benzothiazole (PubChem CID 158448094) has the molecular formula C92H77FIr5N6O9S2-4 and a molecular weight of 2454.88 g/mol. Its IUPAC name is 2-(2-fluorobenzene-6-id-1-yl)-1,3-benzoxazole;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;bis(2-(1H-naphthalen-1-id-2-yl)pyridine);2-pyridin-2-yl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-(2-fluorobenzene-6-id-1-yl)-1,3-benzoxazole;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;bis(2-(1H-naphthalen-1-id-2-yl)pyridine);2-pyridin-2-yl-1,3-benzothiazole
• PubChem CID: 158448094
• Molecular Formula: C92H77FIr5N6O9S2-4
• Molecular Weight: 2454.88 g/mol
• Exact Mass: 2457.33
• IUPAC Name: 2-(2-fluorobenzene-6-id-1-yl)-1,3-benzoxazole;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;bis(2-(1H-naphthalen-1-id-2-yl)pyridine);2-pyridin-2-yl-1,3-benzothiazole
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Fc1ccc[c-]c1-c1nc2ccccc2o1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)ccc2ccccc12.[c-]1c(-c2ccccn2)ccc2ccccc12.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.c1ccc(-c2nc3ccccc3s2)nc1
• InChI: InChI=1S/C17H10NS.2C15H10N.C13H7FNO.C12H8N2S.4C5H8O2.5Ir/c1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;2*1-2-6-13-11-14(9-8-12(13)5-1)15-7-3-4-10-16-15;14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13;1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;4*1-4(6)3-5(2)7;;;;;/h1-8,10-11H;2*1-10H;1-4,6-8H;1-8H;4*3,6H,1-2H3;;;;;/q4*-1
• InChIKey: MPOWMPCAHUEPJP-UHFFFAOYSA-N
• XLogP: 23.25
• TPSA: 239.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2454.88
LogP ≤ 5	23.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorobenzene-6-id-1-yl)-1,3-benzoxazole;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;bis(2-(1H-naphthalen-1-id-2-yl)pyridine);2-pyridin-2-yl-1,3-benzothiazole?

The IUPAC name of 2-(2-fluorobenzene-6-id-1-yl)-1,3-benzoxazole;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;bis(2-(1H-naphthalen-1-id-2-yl)pyridine);2-pyridin-2-yl-1,3-benzothiazole (CID 158448094) is 2-(2-fluorobenzene-6-id-1-yl)-1,3-benzoxazole;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;bis(2-(1H-naphthalen-1-id-2-yl)pyridine);2-pyridin-2-yl-1,3-benzothiazole.

What is the SMILES notation for 2-(2-fluorobenzene-6-id-1-yl)-1,3-benzoxazole;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;bis(2-(1H-naphthalen-1-id-2-yl)pyridine);2-pyridin-2-yl-1,3-benzothiazole?

The canonical SMILES for 2-(2-fluorobenzene-6-id-1-yl)-1,3-benzoxazole;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;bis(2-(1H-naphthalen-1-id-2-yl)pyridine);2-pyridin-2-yl-1,3-benzothiazole is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Fc1ccc[c-]c1-c1nc2ccccc2o1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)ccc2ccccc12.[c-]1c(-c2ccccn2)ccc2ccccc12.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.c1ccc(-c2nc3ccccc3s2)nc1.

What is the InChIKey of 2-(2-fluorobenzene-6-id-1-yl)-1,3-benzoxazole;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;bis(2-(1H-naphthalen-1-id-2-yl)pyridine);2-pyridin-2-yl-1,3-benzothiazole?

The InChIKey is MPOWMPCAHUEPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10NS.2C15H10N.C13H7FNO.C12H8N2S.4C5H8O2.5Ir/c1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;2*1-2-6-13-11-14(9-8-12(13)5-1)15-7-3-4-10-16-15;14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13;1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;4*1-4(6)3-5(2)7;;;;;/h1-8,10-11H;2*1-10H;1-4,6-8H;1-8H;4*3,6H,1-2H3;;;;;/q4*-1;;;;;;;;;;.

What are the key properties of 2-(2-fluorobenzene-6-id-1-yl)-1,3-benzoxazole;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;bis(2-(1H-naphthalen-1-id-2-yl)pyridine);2-pyridin-2-yl-1,3-benzothiazole?

2-(2-fluorobenzene-6-id-1-yl)-1,3-benzoxazole;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;bis(2-(1H-naphthalen-1-id-2-yl)pyridine);2-pyridin-2-yl-1,3-benzothiazole has a molecular weight of 2454.88 g/mol, XLogP of 23.25, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluorobenzene-6-id-1-yl)-1,3-benzoxazole;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;bis(2-(1H-naphthalen-1-id-2-yl)pyridine);2-pyridin-2-yl-1,3-benzothiazole is sourced from PubChem (CID 158448094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).