(Z)-4-hydroxypent-3-en-2-one;iridium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium

C38H30IrNO2S- — CID 156677742

About (Z)-4-hydroxypent-3-en-2-one;iridium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium

(Z)-4-hydroxypent-3-en-2-one;iridium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium (PubChem CID 156677742) has the molecular formula C38H30IrNO2S- and a molecular weight of 756.95 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium.

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium
• PubChem CID: 156677742
• Molecular Formula: C38H30IrNO2S-
• Molecular Weight: 756.95 g/mol
• Exact Mass: 757.16
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium
• SMILES: CC(=O)/C=C(/C)O.[CH2-][n+]1c(-c2[c-]c(C)cc3c2sc2ccccc23)cc(-c2ccccc2)c2c3ccccc3ccc21.[Ir]
• InChI: InChI=1S/C33H22NS.C5H8O2.Ir/c1-21-18-27-25-14-8-9-15-31(25)35-33(27)28(19-21)30-20-26(22-10-4-3-5-11-22)32-24-13-7-6-12-23(24)16-17-29(32)34(30)2;1-4(6)3-5(2)7;/h3-18,20H,2H2,1H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: DJMPHCLHHVIRSY-LWFKIUJUSA-N
• XLogP: 9.77
• TPSA: 41.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.95
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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': 'Polycyclic_aromatic_hydrocarbon_3', '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;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium (CID 156677742) is (Z)-4-hydroxypent-3-en-2-one;iridium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium.

What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium?

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium is CC(=O)/C=C(/C)O.[CH2-][n+]1c(-c2[c-]c(C)cc3c2sc2ccccc23)cc(-c2ccccc2)c2c3ccccc3ccc21.[Ir].

What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium?

The InChIKey is DJMPHCLHHVIRSY-LWFKIUJUSA-N. The full InChI is InChI=1S/C33H22NS.C5H8O2.Ir/c1-21-18-27-25-14-8-9-15-31(25)35-33(27)28(19-21)30-20-26(22-10-4-3-5-11-22)32-24-13-7-6-12-23(24)16-17-29(32)34(30)2;1-4(6)3-5(2)7;/h3-18,20H,2H2,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium?

(Z)-4-hydroxypent-3-en-2-one;iridium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium has a molecular weight of 756.95 g/mol, XLogP of 9.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-hydroxypent-3-en-2-one;iridium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium is sourced from PubChem (CID 156677742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).