4,18-di(phenyl)-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;6-fluoro-7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);bis(2-phenylpyridine);platinum(2+)

C131H103F2Ir4N9O4Pt-6 — CID 159482828

About 4,18-di(phenyl)-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;6-fluoro-7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);bis(2-phenylpyridine);platinum(2+)

4,18-di(phenyl)-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;6-fluoro-7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);bis(2-phenylpyridine);platinum(2+) (PubChem CID 159482828) has the molecular formula C131H103F2Ir4N9O4Pt-6 and a molecular weight of 2869.27 g/mol. Its IUPAC name is 4,18-di(phenyl)-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;6-fluoro-7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);bis(2-phenylpyridine);platinum(2+).

Molecular Properties

• Compound Name: 4,18-di(phenyl)-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;6-fluoro-7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);bis(2-phenylpyridine);platinum(2+)
• PubChem CID: 159482828
• Molecular Formula: C131H103F2Ir4N9O4Pt-6
• Molecular Weight: 2869.27 g/mol
• Exact Mass: 2870.63
• IUPAC Name: 4,18-di(phenyl)-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;6-fluoro-7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);bis(2-phenylpyridine);platinum(2+)
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc[c-]c(-c2ccc3cc(F)c(C)cc3n2)c1.[Ir].[Ir].[Ir].[Ir].[Pt+2].[c-]1ccccc1-c1ccc2c(n1)N1c3nc(-c4[c-]cccc4)ccc3Cc3cccc(c31)C2.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C30H19N3.2C18H14N.C17H13FN.C16H11FN.2C11H8N.2C5H8O2.4Ir.Pt/c1-3-8-20(9-4-1)26-16-14-24-18-22-12-7-13-23-19-25-15-17-27(21-10-5-2-6-11-21)32-30(25)33(28(22)23)29(24)31-26;2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-11-4-3-5-13(8-11)16-7-6-14-10-15(18)12(2)9-17(14)19-16;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;;/h1-8,10,12-17H,18-19H2;2*2-10,12-13H,1H3;3-4,6-10H,1-2H3;2-5,7-10H,1H3;2*1-6,8-9H;2*3,6H,1-2H3;;;;;/q-2;6*-1;;;;;;;+2
• InChIKey: DWSOIOLCBUPPRS-UHFFFAOYSA-N
• XLogP: 31.50
• TPSA: 180.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2869.27
LogP ≤ 5	31.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 4,18-di(phenyl)-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;6-fluoro-7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);bis(2-phenylpyridine);platinum(2+)?

The IUPAC name of 4,18-di(phenyl)-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;6-fluoro-7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);bis(2-phenylpyridine);platinum(2+) (CID 159482828) is 4,18-di(phenyl)-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;6-fluoro-7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);bis(2-phenylpyridine);platinum(2+).

What is the SMILES notation for 4,18-di(phenyl)-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;6-fluoro-7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);bis(2-phenylpyridine);platinum(2+)?

The canonical SMILES for 4,18-di(phenyl)-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;6-fluoro-7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);bis(2-phenylpyridine);platinum(2+) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc[c-]c(-c2ccc3cc(F)c(C)cc3n2)c1.[Ir].[Ir].[Ir].[Ir].[Pt+2].[c-]1ccccc1-c1ccc2c(n1)N1c3nc(-c4[c-]cccc4)ccc3Cc3cccc(c31)C2.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 4,18-di(phenyl)-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;6-fluoro-7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);bis(2-phenylpyridine);platinum(2+)?

The InChIKey is DWSOIOLCBUPPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N3.2C18H14N.C17H13FN.C16H11FN.2C11H8N.2C5H8O2.4Ir.Pt/c1-3-8-20(9-4-1)26-16-14-24-18-22-12-7-13-23-19-25-15-17-27(21-10-5-2-6-11-21)32-30(25)33(28(22)23)29(24)31-26;2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-11-4-3-5-13(8-11)16-7-6-14-10-15(18)12(2)9-17(14)19-16;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;;/h1-8,10,12-17H,18-19H2;2*2-10,12-13H,1H3;3-4,6-10H,1-2H3;2-5,7-10H,1H3;2*1-6,8-9H;2*3,6H,1-2H3;;;;;/q-2;6*-1;;;;;;;+2.

What are the key properties of 4,18-di(phenyl)-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;6-fluoro-7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);bis(2-phenylpyridine);platinum(2+)?

4,18-di(phenyl)-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;6-fluoro-7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);bis(2-phenylpyridine);platinum(2+) has a molecular weight of 2869.27 g/mol, XLogP of 31.50, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-di(phenyl)-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;6-fluoro-7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);bis(2-phenylpyridine);platinum(2+) is sourced from PubChem (CID 159482828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).