3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(iridium);2-methyl-5-(5-methylfluoranthen-2-yl)fluoranthene;1-phenylpyrazole;(4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane

C96H77BIr3N5-3 — CID 159481524

About 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(iridium);2-methyl-5-(5-methylfluoranthen-2-yl)fluoranthene;1-phenylpyrazole;(4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane

3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(iridium);2-methyl-5-(5-methylfluoranthen-2-yl)fluoranthene;1-phenylpyrazole;(4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane (PubChem CID 159481524) has the molecular formula C96H77BIr3N5-3 and a molecular weight of 1888.17 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(iridium);2-methyl-5-(5-methylfluoranthen-2-yl)fluoranthene;1-phenylpyrazole;(4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

• Compound Name: 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(iridium);2-methyl-5-(5-methylfluoranthen-2-yl)fluoranthene;1-phenylpyrazole;(4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane
• PubChem CID: 159481524
• Molecular Formula: C96H77BIr3N5-3
• Molecular Weight: 1888.17 g/mol
• Exact Mass: 1889.52
• IUPAC Name: 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(iridium);2-methyl-5-(5-methylfluoranthen-2-yl)fluoranthene;1-phenylpyrazole;(4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane
• SMILES: Cc1cc(C)c(B(c2c[c-]c(-c3ccccn3)cc2)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc2c3c(cc(-c4cc5c6c(cc(C)cc6c4)-c4ccccc4-5)cc3c1)-c1ccccc1-2.Cc1ccc2c(c1)c1ccc[c-]c1c1ncc(-c3c(C)cccc3C)n21.[Ir].[Ir].[Ir].[c-]1ccccc1-n1cccn1
• InChI: InChI=1S/C34H22.C29H29BN.C24H19N2.C9H7N2.3Ir/c1-19-11-23-15-21(17-31-27-9-5-3-7-25(27)29(13-19)33(23)31)22-16-24-12-20(2)14-30-26-8-4-6-10-28(26)32(18-22)34(24)30;1-19-15-21(3)28(22(4)16-19)30(29-23(5)17-20(2)18-24(29)6)26-12-10-25(11-13-26)27-9-7-8-14-31-27;1-15-11-12-21-20(13-15)18-9-4-5-10-19(18)24-25-14-22(26(21)24)23-16(2)7-6-8-17(23)3;1-2-5-9(6-3-1)11-8-4-7-10-11;;;/h3-18H,1-2H3;7-10,12-18H,1-6H3;4-9,11-14H,1-3H3;1-5,7-8H;;;/q;3*-1
• InChIKey: COULZOZCPRBBTJ-UHFFFAOYSA-N
• XLogP: 22.19
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1888.17
LogP ≤ 5	22.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(iridium);2-methyl-5-(5-methylfluoranthen-2-yl)fluoranthene;1-phenylpyrazole;(4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane?

The IUPAC name of 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(iridium);2-methyl-5-(5-methylfluoranthen-2-yl)fluoranthene;1-phenylpyrazole;(4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane (CID 159481524) is 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(iridium);2-methyl-5-(5-methylfluoranthen-2-yl)fluoranthene;1-phenylpyrazole;(4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane.

What is the SMILES notation for 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(iridium);2-methyl-5-(5-methylfluoranthen-2-yl)fluoranthene;1-phenylpyrazole;(4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane?

The canonical SMILES for 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(iridium);2-methyl-5-(5-methylfluoranthen-2-yl)fluoranthene;1-phenylpyrazole;(4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2c[c-]c(-c3ccccn3)cc2)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc2c3c(cc(-c4cc5c6c(cc(C)cc6c4)-c4ccccc4-5)cc3c1)-c1ccccc1-2.Cc1ccc2c(c1)c1ccc[c-]c1c1ncc(-c3c(C)cccc3C)n21.[Ir].[Ir].[Ir].[c-]1ccccc1-n1cccn1.

What is the InChIKey of 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(iridium);2-methyl-5-(5-methylfluoranthen-2-yl)fluoranthene;1-phenylpyrazole;(4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane?

The InChIKey is COULZOZCPRBBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22.C29H29BN.C24H19N2.C9H7N2.3Ir/c1-19-11-23-15-21(17-31-27-9-5-3-7-25(27)29(13-19)33(23)31)22-16-24-12-20(2)14-30-26-8-4-6-10-28(26)32(18-22)34(24)30;1-19-15-21(3)28(22(4)16-19)30(29-23(5)17-20(2)18-24(29)6)26-12-10-25(11-13-26)27-9-7-8-14-31-27;1-15-11-12-21-20(13-15)18-9-4-5-10-19(18)24-25-14-22(26(21)24)23-16(2)7-6-8-17(23)3;1-2-5-9(6-3-1)11-8-4-7-10-11;;;/h3-18H,1-2H3;7-10,12-18H,1-6H3;4-9,11-14H,1-3H3;1-5,7-8H;;;/q;3*-1;;;.

What are the key properties of 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(iridium);2-methyl-5-(5-methylfluoranthen-2-yl)fluoranthene;1-phenylpyrazole;(4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane?

3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(iridium);2-methyl-5-(5-methylfluoranthen-2-yl)fluoranthene;1-phenylpyrazole;(4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 1888.17 g/mol, XLogP of 22.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(iridium);2-methyl-5-(5-methylfluoranthen-2-yl)fluoranthene;1-phenylpyrazole;(4-pyridin-2-ylbenzene-5-id-1-yl)-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 159481524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).