1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole

C76H68Ir3N3O6S-3 — CID 161198840

About 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole

1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole (PubChem CID 161198840) has the molecular formula C76H68Ir3N3O6S-3 and a molecular weight of 1728.11 g/mol. Its IUPAC name is 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole
• PubChem CID: 161198840
• Molecular Formula: C76H68Ir3N3O6S-3
• Molecular Weight: 1728.11 g/mol
• Exact Mass: 1729.37
• IUPAC Name: 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2s1
• InChI: InChI=1S/2C24H18N.C13H8NS.3C5H8O2.3Ir/c1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;3*1-4(6)3-5(2)7;;;/h2*3-10,12-15H,1-2H3;1-6,8-9H;3*3,6H,1-2H3;;;/q3*-1
• InChIKey: LUKOSBNAOYQBOZ-UHFFFAOYSA-N
• XLogP: 18.88
• TPSA: 150.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1728.11
LogP ≤ 5	18.88
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 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole?

The IUPAC name of 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole (CID 161198840) is 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole.

What is the SMILES notation for 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole?

The canonical SMILES for 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2s1.

What is the InChIKey of 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole?

The InChIKey is LUKOSBNAOYQBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H18N.C13H8NS.3C5H8O2.3Ir/c1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;3*1-4(6)3-5(2)7;;;/h2*3-10,12-15H,1-2H3;1-6,8-9H;3*3,6H,1-2H3;;;/q3*-1;;;;;;.

What are the key properties of 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole?

1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole has a molecular weight of 1728.11 g/mol, XLogP of 18.88, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole is sourced from PubChem (CID 161198840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).