4-hydroxypent-3-en-2-one;bis(iridium);bis(2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline);2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]quinoline;molecular iodine

C77H54F9I2Ir2N3O2-2 — CID 157246900

About 4-hydroxypent-3-en-2-one;bis(iridium);bis(2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline);2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]quinoline;molecular iodine

4-hydroxypent-3-en-2-one;bis(iridium);bis(2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline);2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]quinoline;molecular iodine (PubChem CID 157246900) has the molecular formula C77H54F9I2Ir2N3O2-2 and a molecular weight of 1862.52 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;bis(iridium);bis(2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline);2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]quinoline;molecular iodine.

Molecular Properties

• Compound Name: 4-hydroxypent-3-en-2-one;bis(iridium);bis(2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline);2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]quinoline;molecular iodine
• PubChem CID: 157246900
• Molecular Formula: C77H54F9I2Ir2N3O2-2
• Molecular Weight: 1862.52 g/mol
• Exact Mass: 1863.14
• IUPAC Name: 4-hydroxypent-3-en-2-one;bis(iridium);bis(2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline);2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]quinoline;molecular iodine
• SMILES: CC(=O)C=C(C)O.CC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C(F)(F)F)c2ccccc2-c2ccc(-c3ccc4ccccc4n3)cc21.II.[Ir].[Ir]
• InChI: InChI=1S/C24H16F3N.2C24H15F3N.C5H8O2.I2.2Ir/c3*1-23(24(25,26)27)19-8-4-3-7-17(19)18-12-10-16(14-20(18)23)22-13-11-15-6-2-5-9-21(15)28-22;1-4(6)3-5(2)7;1-2;;/h2-14H,1H3;2*2-9,11-14H,1H3;3,6H,1-2H3;;;/q;2*-1
• InChIKey: AWHXZXDDLSCZPM-UHFFFAOYSA-N
• XLogP: 22.66
• TPSA: 75.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1862.52
LogP ≤ 5	22.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypent-3-en-2-one;bis(iridium);bis(2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline);2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]quinoline;molecular iodine?

The IUPAC name of 4-hydroxypent-3-en-2-one;bis(iridium);bis(2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline);2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]quinoline;molecular iodine (CID 157246900) is 4-hydroxypent-3-en-2-one;bis(iridium);bis(2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline);2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]quinoline;molecular iodine.

What is the SMILES notation for 4-hydroxypent-3-en-2-one;bis(iridium);bis(2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline);2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]quinoline;molecular iodine?

The canonical SMILES for 4-hydroxypent-3-en-2-one;bis(iridium);bis(2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline);2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]quinoline;molecular iodine is CC(=O)C=C(C)O.CC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C(F)(F)F)c2ccccc2-c2ccc(-c3ccc4ccccc4n3)cc21.II.[Ir].[Ir].

What is the InChIKey of 4-hydroxypent-3-en-2-one;bis(iridium);bis(2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline);2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]quinoline;molecular iodine?

The InChIKey is AWHXZXDDLSCZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N.2C24H15F3N.C5H8O2.I2.2Ir/c3*1-23(24(25,26)27)19-8-4-3-7-17(19)18-12-10-16(14-20(18)23)22-13-11-15-6-2-5-9-21(15)28-22;1-4(6)3-5(2)7;1-2;;/h2-14H,1H3;2*2-9,11-14H,1H3;3,6H,1-2H3;;;/q;2*-1;;;;.

What are the key properties of 4-hydroxypent-3-en-2-one;bis(iridium);bis(2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline);2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]quinoline;molecular iodine?

4-hydroxypent-3-en-2-one;bis(iridium);bis(2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline);2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]quinoline;molecular iodine has a molecular weight of 1862.52 g/mol, XLogP of 22.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxypent-3-en-2-one;bis(iridium);bis(2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline);2-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]quinoline;molecular iodine is sourced from PubChem (CID 157246900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).