tris(4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline);4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-phenylpyridine;2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]-4-methylpyridine;ethene;5-hydroxyhept-4-en-3-ylideneoxidanium;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);10-methyl-4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline

C205H222Ir4N8O8-4 — CID 160905918

About tris(4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline);4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-phenylpyridine;2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]-4-methylpyridine;ethene;5-hydroxyhept-4-en-3-ylideneoxidanium;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);10-methyl-4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline

tris(4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline);4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-phenylpyridine;2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]-4-methylpyridine;ethene;5-hydroxyhept-4-en-3-ylideneoxidanium;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);10-methyl-4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline (PubChem CID 160905918) has the molecular formula C205H222Ir4N8O8-4 and a molecular weight of 3694.95 g/mol. Its IUPAC name is tris(4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline);4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-phenylpyridine;2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]-4-methylpyridine;ethene;5-hydroxyhept-4-en-3-ylideneoxidanium;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);10-methyl-4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline.

Molecular Properties

• Compound Name: tris(4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline);4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-phenylpyridine;2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]-4-methylpyridine;ethene;5-hydroxyhept-4-en-3-ylideneoxidanium;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);10-methyl-4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline
• PubChem CID: 160905918
• Molecular Formula: C205H222Ir4N8O8-4
• Molecular Weight: 3694.95 g/mol
• Exact Mass: 3695.57
• IUPAC Name: tris(4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline);4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-phenylpyridine;2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]-4-methylpyridine;ethene;5-hydroxyhept-4-en-3-ylideneoxidanium;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);10-methyl-4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline
• SMILES: C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.CC(C)(C)c1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.CC(C)(C)c1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.CC(C)(C)c1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3)cc2)c1.CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.Cc1cc[c-]c(-c2nccc3c2ccc2cccc(C)c23)c1.Cc1ccnc(-c2[c-]ccc(-c3c(C)cccc3C)c2)c1.[H]/[O+]=C(/C=C(O)CC)CC.[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]
• InChI: InChI=1S/3C23H20N.C21H16N.2C21H20N.C20H18N.C15H16N.C7H12O2.3C5H8O2.8C2H4.4Ir/c3*1-23(2,3)18-9-6-8-17(15-18)22-21-12-11-16-7-4-5-10-19(16)20(21)13-14-24-22;1-14-5-3-8-17(13-14)21-19-10-9-16-7-4-6-15(2)20(16)18(19)11-12-22-21;1-21(2,3)19-12-13-22-20(15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-21(2,3)19-13-14-22-20(15-19)18-11-9-17(10-12-18)16-7-5-4-6-8-16;1-14-10-11-21-19(12-14)17-8-5-9-18(13-17)20-15(2)6-4-7-16(20)3;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;1-3-6(8)5-7(9)4-2;3*1-4(6)3-5(2)7;8*1-2;;;;/h3*4-7,9-15H,1-3H3;3-7,9-13H,1-2H3;4-10,12-15H,1-3H3;4-11,13-15H,1-3H3;4-7,9-13H,1-3H3;4-7,9-11H,1-3H3;5,8H,3-4H2,1-2H3;3*3,6H,1-2H3;8*1-2H2;;;;/q8*-1;;;;;;;;;;;;;;;;/p+4
• InChIKey: QQKKLQXNCSFDMZ-UHFFFAOYSA-R
• XLogP: 55.18
• TPSA: 269.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3694.95
LogP ≤ 5	55.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline);4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-phenylpyridine;2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]-4-methylpyridine;ethene;5-hydroxyhept-4-en-3-ylideneoxidanium;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);10-methyl-4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline?

The IUPAC name of tris(4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline);4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-phenylpyridine;2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]-4-methylpyridine;ethene;5-hydroxyhept-4-en-3-ylideneoxidanium;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);10-methyl-4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline (CID 160905918) is tris(4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline);4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-phenylpyridine;2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]-4-methylpyridine;ethene;5-hydroxyhept-4-en-3-ylideneoxidanium;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);10-methyl-4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline.

What is the SMILES notation for tris(4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline);4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-phenylpyridine;2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]-4-methylpyridine;ethene;5-hydroxyhept-4-en-3-ylideneoxidanium;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);10-methyl-4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline?

The canonical SMILES for tris(4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline);4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-phenylpyridine;2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]-4-methylpyridine;ethene;5-hydroxyhept-4-en-3-ylideneoxidanium;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);10-methyl-4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline is C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.CC(C)(C)c1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.CC(C)(C)c1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.CC(C)(C)c1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.CC(C)(C)c1ccnc(-c2[c-]cc(-c3ccccc3)cc2)c1.CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.Cc1cc[c-]c(-c2nccc3c2ccc2cccc(C)c23)c1.Cc1ccnc(-c2[c-]ccc(-c3c(C)cccc3C)c2)c1.[H]/[O+]=C(/C=C(O)CC)CC.[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].

What is the InChIKey of tris(4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline);4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-phenylpyridine;2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]-4-methylpyridine;ethene;5-hydroxyhept-4-en-3-ylideneoxidanium;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);10-methyl-4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline?

The InChIKey is QQKKLQXNCSFDMZ-UHFFFAOYSA-R. The full InChI is InChI=1S/3C23H20N.C21H16N.2C21H20N.C20H18N.C15H16N.C7H12O2.3C5H8O2.8C2H4.4Ir/c3*1-23(2,3)18-9-6-8-17(15-18)22-21-12-11-16-7-4-5-10-19(16)20(21)13-14-24-22;1-14-5-3-8-17(13-14)21-19-10-9-16-7-4-6-15(2)20(16)18(19)11-12-22-21;1-21(2,3)19-12-13-22-20(15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-21(2,3)19-13-14-22-20(15-19)18-11-9-17(10-12-18)16-7-5-4-6-8-16;1-14-10-11-21-19(12-14)17-8-5-9-18(13-17)20-15(2)6-4-7-16(20)3;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;1-3-6(8)5-7(9)4-2;3*1-4(6)3-5(2)7;8*1-2;;;;/h3*4-7,9-15H,1-3H3;3-7,9-13H,1-2H3;4-10,12-15H,1-3H3;4-11,13-15H,1-3H3;4-7,9-13H,1-3H3;4-7,9-11H,1-3H3;5,8H,3-4H2,1-2H3;3*3,6H,1-2H3;8*1-2H2;;;;/q8*-1;;;;;;;;;;;;;;;;/p+4.

What are the key properties of tris(4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline);4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-phenylpyridine;2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]-4-methylpyridine;ethene;5-hydroxyhept-4-en-3-ylideneoxidanium;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);10-methyl-4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline?

tris(4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline);4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-phenylpyridine;2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]-4-methylpyridine;ethene;5-hydroxyhept-4-en-3-ylideneoxidanium;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);10-methyl-4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline has a molecular weight of 3694.95 g/mol, XLogP of 55.18, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris(4-(3-tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline);4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-tert-butyl-2-phenylpyridine;2-[3-(2,6-dimethylphenyl)benzene-6-id-1-yl]-4-methylpyridine;ethene;5-hydroxyhept-4-en-3-ylideneoxidanium;tris(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);10-methyl-4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline is sourced from PubChem (CID 160905918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).