(Z)-4-hydroxypent-3-en-2-one;iridium;1-methanidyl-2-(3-methanidyl-9,9-dimethylfluoren-2-yl)quinolin-1-ium

C31H30IrNO2- — CID 167354105

About (Z)-4-hydroxypent-3-en-2-one;iridium;1-methanidyl-2-(3-methanidyl-9,9-dimethylfluoren-2-yl)quinolin-1-ium

(Z)-4-hydroxypent-3-en-2-one;iridium;1-methanidyl-2-(3-methanidyl-9,9-dimethylfluoren-2-yl)quinolin-1-ium (PubChem CID 167354105) has the molecular formula C31H30IrNO2- and a molecular weight of 640.80 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;1-methanidyl-2-(3-methanidyl-9,9-dimethylfluoren-2-yl)quinolin-1-ium.

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;1-methanidyl-2-(3-methanidyl-9,9-dimethylfluoren-2-yl)quinolin-1-ium
• PubChem CID: 167354105
• Molecular Formula: C31H30IrNO2-
• Molecular Weight: 640.80 g/mol
• Exact Mass: 641.19
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;1-methanidyl-2-(3-methanidyl-9,9-dimethylfluoren-2-yl)quinolin-1-ium
• SMILES: CC(=O)/C=C(/C)O.[CH2-]c1cc2c(cc1-c1ccc3ccccc3[n+]1[CH2-])C(C)(C)c1ccccc1-2.[Ir]
• InChI: InChI=1S/C26H22N.C5H8O2.Ir/c1-17-15-21-19-10-6-7-11-22(19)26(2,3)23(21)16-20(17)25-14-13-18-9-5-8-12-24(18)27(25)4;1-4(6)3-5(2)7;/h5-16H,1,4H2,2-3H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: KLBVCMZWOKGQCE-LWFKIUJUSA-N
• XLogP: 6.96
• TPSA: 41.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.80
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;1-methanidyl-2-(3-methanidyl-9,9-dimethylfluoren-2-yl)quinolin-1-ium?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;1-methanidyl-2-(3-methanidyl-9,9-dimethylfluoren-2-yl)quinolin-1-ium (CID 167354105) is (Z)-4-hydroxypent-3-en-2-one;iridium;1-methanidyl-2-(3-methanidyl-9,9-dimethylfluoren-2-yl)quinolin-1-ium.

What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;1-methanidyl-2-(3-methanidyl-9,9-dimethylfluoren-2-yl)quinolin-1-ium?

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;1-methanidyl-2-(3-methanidyl-9,9-dimethylfluoren-2-yl)quinolin-1-ium is CC(=O)/C=C(/C)O.[CH2-]c1cc2c(cc1-c1ccc3ccccc3[n+]1[CH2-])C(C)(C)c1ccccc1-2.[Ir].

What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;1-methanidyl-2-(3-methanidyl-9,9-dimethylfluoren-2-yl)quinolin-1-ium?

The InChIKey is KLBVCMZWOKGQCE-LWFKIUJUSA-N. The full InChI is InChI=1S/C26H22N.C5H8O2.Ir/c1-17-15-21-19-10-6-7-11-22(19)26(2,3)23(21)16-20(17)25-14-13-18-9-5-8-12-24(18)27(25)4;1-4(6)3-5(2)7;/h5-16H,1,4H2,2-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;1-methanidyl-2-(3-methanidyl-9,9-dimethylfluoren-2-yl)quinolin-1-ium?

(Z)-4-hydroxypent-3-en-2-one;iridium;1-methanidyl-2-(3-methanidyl-9,9-dimethylfluoren-2-yl)quinolin-1-ium has a molecular weight of 640.80 g/mol, XLogP of 6.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-hydroxypent-3-en-2-one;iridium;1-methanidyl-2-(3-methanidyl-9,9-dimethylfluoren-2-yl)quinolin-1-ium is sourced from PubChem (CID 167354105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).