9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide)

C89H77F6Ir2N6O4-3 — CID 162290158

About 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide)

9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide) (PubChem CID 162290158) has the molecular formula C89H77F6Ir2N6O4-3 and a molecular weight of 1793.05 g/mol. Its IUPAC name is 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide).

Molecular Properties

• Compound Name: 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide)
• PubChem CID: 162290158
• Molecular Formula: C89H77F6Ir2N6O4-3
• Molecular Weight: 1793.05 g/mol
• Exact Mass: 1793.52
• IUPAC Name: 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide)
• SMILES: CC(=O)C=C(C)O.CC(O)=CC(C)O.CCCCC(CC)Cn1c2ccccc2c2ccc(-c3c[c-]c(-c4ccccn4)cc3)cc21.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.[Ir].[Ir]
• InChI: InChI=1S/C31H31N2.2C24H14F3N2.C5H10O2.C5H8O2.2Ir/c1-3-5-10-23(4-2)22-33-30-13-7-6-11-27(30)28-19-18-26(21-31(28)33)24-14-16-25(17-15-24)29-12-8-9-20-32-29;2*25-24(26,27)17-11-12-21(28-15-17)16-10-13-23-20(14-16)19-8-4-5-9-22(19)29(23)18-6-2-1-3-7-18;2*1-4(6)3-5(2)7;;/h6-9,11-16,18-21,23H,3-5,10,22H2,1-2H3;2*1-13,15H;3-4,6-7H,1-2H3;3,6H,1-2H3;;/q3*-1
• InChIKey: CMEAJVBCBJFVOM-UHFFFAOYSA-N
• XLogP: 23.73
• TPSA: 131.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1793.05
LogP ≤ 5	23.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide)?

The IUPAC name of 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide) (CID 162290158) is 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide).

What is the SMILES notation for 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide)?

The canonical SMILES for 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide) is CC(=O)C=C(C)O.CC(O)=CC(C)O.CCCCC(CC)Cn1c2ccccc2c2ccc(-c3c[c-]c(-c4ccccn4)cc3)cc21.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.[Ir].[Ir].

What is the InChIKey of 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide)?

The InChIKey is CMEAJVBCBJFVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N2.2C24H14F3N2.C5H10O2.C5H8O2.2Ir/c1-3-5-10-23(4-2)22-33-30-13-7-6-11-27(30)28-19-18-26(21-31(28)33)24-14-16-25(17-15-24)29-12-8-9-20-32-29;2*25-24(26,27)17-11-12-21(28-15-17)16-10-13-23-20(14-16)19-8-4-5-9-22(19)29(23)18-6-2-1-3-7-18;2*1-4(6)3-5(2)7;;/h6-9,11-16,18-21,23H,3-5,10,22H2,1-2H3;2*1-13,15H;3-4,6-7H,1-2H3;3,6H,1-2H3;;/q3*-1;;;;.

What are the key properties of 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide)?

9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide) has a molecular weight of 1793.05 g/mol, XLogP of 23.73, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide) is sourced from PubChem (CID 162290158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).