4-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;7-methyl-4-phenylbenzo[f]isoquinoline;4-(3-methylphenyl)benzo[f]isoquinolin-3-ium;4-(4-methylphenyl)benzo[f]isoquinolin-3-ium;4-phenylbenzo[f]isoquinolin-3-ium

C177H148F2Ir4N8O8+4 — CID 160896633

About 4-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;7-methyl-4-phenylbenzo[f]isoquinoline;4-(3-methylphenyl)benzo[f]isoquinolin-3-ium;4-(4-methylphenyl)benzo[f]isoquinolin-3-ium;4-phenylbenzo[f]isoquinolin-3-ium

4-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;7-methyl-4-phenylbenzo[f]isoquinoline;4-(3-methylphenyl)benzo[f]isoquinolin-3-ium;4-(4-methylphenyl)benzo[f]isoquinolin-3-ium;4-phenylbenzo[f]isoquinolin-3-ium (PubChem CID 160896633) has the molecular formula C177H148F2Ir4N8O8+4 and a molecular weight of 3322.04 g/mol. Its IUPAC name is 4-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;7-methyl-4-phenylbenzo[f]isoquinoline;4-(3-methylphenyl)benzo[f]isoquinolin-3-ium;4-(4-methylphenyl)benzo[f]isoquinolin-3-ium;4-phenylbenzo[f]isoquinolin-3-ium.

Molecular Properties

• Compound Name: 4-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;7-methyl-4-phenylbenzo[f]isoquinoline;4-(3-methylphenyl)benzo[f]isoquinolin-3-ium;4-(4-methylphenyl)benzo[f]isoquinolin-3-ium;4-phenylbenzo[f]isoquinolin-3-ium
• PubChem CID: 160896633
• Molecular Formula: C177H148F2Ir4N8O8+4
• Molecular Weight: 3322.04 g/mol
• Exact Mass: 3322.99
• IUPAC Name: 4-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;7-methyl-4-phenylbenzo[f]isoquinoline;4-(3-methylphenyl)benzo[f]isoquinolin-3-ium;4-(4-methylphenyl)benzo[f]isoquinolin-3-ium;4-phenylbenzo[f]isoquinolin-3-ium
• SMILES: Cc1c[c-]c(-c2nccc3c2ccc2ccccc23)cc1.Cc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.Cc1ccc(-c2[nH+]ccc3c2ccc2ccccc23)cc1.Cc1cccc(-c2[nH+]ccc3c2ccc2ccccc23)c1.Cc1cccc2c1ccc1c(-c3[c-]cccc3)nccc12.Fc1c[c-]c(-c2nccc3c2ccc2ccccc23)cc1.Fc1ccc(-c2[nH+]ccc3c2ccc2ccccc23)cc1.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2[nH+]ccc3c2ccc2ccccc23)cc1
• InChI: InChI=1S/C20H15N.2C20H14N.C20H15N.C20H14N.C19H12FN.C19H11FN.C19H13N.4C5H8O2.4Ir/c2*1-14-5-4-7-16(13-14)20-19-10-9-15-6-2-3-8-17(15)18(19)11-12-21-20;1-14-6-5-9-17-16(14)10-11-19-18(17)12-13-21-20(19)15-7-3-2-4-8-15;2*1-14-6-8-16(9-7-14)20-19-11-10-15-4-2-3-5-17(15)18(19)12-13-21-20;2*20-15-8-5-14(6-9-15)19-18-10-7-13-3-1-2-4-16(13)17(18)11-12-21-19;1-2-7-15(8-3-1)19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;4*1-4(6)3-5(2)7;;;;/h2-13H,1H3;2-6,8-13H,1H3;2-7,9-13H,1H3;2-13H,1H3;2-8,10-13H,1H3;1-12H;1-5,7-12H;1-13H;4*3,6H,1-2H3;;;;/q;2*-1;;-1;;-1;;;;;;;;;/p+8
• InChIKey: JSWLFIJUGZMCPL-UHFFFAOYSA-V
• XLogP: 43.18
• TPSA: 274.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3322.04
LogP ≤ 5	43.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;7-methyl-4-phenylbenzo[f]isoquinoline;4-(3-methylphenyl)benzo[f]isoquinolin-3-ium;4-(4-methylphenyl)benzo[f]isoquinolin-3-ium;4-phenylbenzo[f]isoquinolin-3-ium?

The IUPAC name of 4-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;7-methyl-4-phenylbenzo[f]isoquinoline;4-(3-methylphenyl)benzo[f]isoquinolin-3-ium;4-(4-methylphenyl)benzo[f]isoquinolin-3-ium;4-phenylbenzo[f]isoquinolin-3-ium (CID 160896633) is 4-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;7-methyl-4-phenylbenzo[f]isoquinoline;4-(3-methylphenyl)benzo[f]isoquinolin-3-ium;4-(4-methylphenyl)benzo[f]isoquinolin-3-ium;4-phenylbenzo[f]isoquinolin-3-ium.

What is the SMILES notation for 4-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;7-methyl-4-phenylbenzo[f]isoquinoline;4-(3-methylphenyl)benzo[f]isoquinolin-3-ium;4-(4-methylphenyl)benzo[f]isoquinolin-3-ium;4-phenylbenzo[f]isoquinolin-3-ium?

The canonical SMILES for 4-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;7-methyl-4-phenylbenzo[f]isoquinoline;4-(3-methylphenyl)benzo[f]isoquinolin-3-ium;4-(4-methylphenyl)benzo[f]isoquinolin-3-ium;4-phenylbenzo[f]isoquinolin-3-ium is Cc1c[c-]c(-c2nccc3c2ccc2ccccc23)cc1.Cc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.Cc1ccc(-c2[nH+]ccc3c2ccc2ccccc23)cc1.Cc1cccc(-c2[nH+]ccc3c2ccc2ccccc23)c1.Cc1cccc2c1ccc1c(-c3[c-]cccc3)nccc12.Fc1c[c-]c(-c2nccc3c2ccc2ccccc23)cc1.Fc1ccc(-c2[nH+]ccc3c2ccc2ccccc23)cc1.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2[nH+]ccc3c2ccc2ccccc23)cc1.

What is the InChIKey of 4-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;7-methyl-4-phenylbenzo[f]isoquinoline;4-(3-methylphenyl)benzo[f]isoquinolin-3-ium;4-(4-methylphenyl)benzo[f]isoquinolin-3-ium;4-phenylbenzo[f]isoquinolin-3-ium?

The InChIKey is JSWLFIJUGZMCPL-UHFFFAOYSA-V. The full InChI is InChI=1S/C20H15N.2C20H14N.C20H15N.C20H14N.C19H12FN.C19H11FN.C19H13N.4C5H8O2.4Ir/c2*1-14-5-4-7-16(13-14)20-19-10-9-15-6-2-3-8-17(15)18(19)11-12-21-20;1-14-6-5-9-17-16(14)10-11-19-18(17)12-13-21-20(19)15-7-3-2-4-8-15;2*1-14-6-8-16(9-7-14)20-19-11-10-15-4-2-3-5-17(15)18(19)12-13-21-20;2*20-15-8-5-14(6-9-15)19-18-10-7-13-3-1-2-4-16(13)17(18)11-12-21-19;1-2-7-15(8-3-1)19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;4*1-4(6)3-5(2)7;;;;/h2-13H,1H3;2-6,8-13H,1H3;2-7,9-13H,1H3;2-13H,1H3;2-8,10-13H,1H3;1-12H;1-5,7-12H;1-13H;4*3,6H,1-2H3;;;;/q;2*-1;;-1;;-1;;;;;;;;;/p+8.

What are the key properties of 4-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;7-methyl-4-phenylbenzo[f]isoquinoline;4-(3-methylphenyl)benzo[f]isoquinolin-3-ium;4-(4-methylphenyl)benzo[f]isoquinolin-3-ium;4-phenylbenzo[f]isoquinolin-3-ium?

4-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;7-methyl-4-phenylbenzo[f]isoquinoline;4-(3-methylphenyl)benzo[f]isoquinolin-3-ium;4-(4-methylphenyl)benzo[f]isoquinolin-3-ium;4-phenylbenzo[f]isoquinolin-3-ium has a molecular weight of 3322.04 g/mol, XLogP of 43.18, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;7-methyl-4-phenylbenzo[f]isoquinoline;4-(3-methylphenyl)benzo[f]isoquinolin-3-ium;4-(4-methylphenyl)benzo[f]isoquinolin-3-ium;4-phenylbenzo[f]isoquinolin-3-ium is sourced from PubChem (CID 160896633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).