3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;tris(iridium);iridium(3+);6-(2-methylpropyl)-3-phenylisoquinoline;3-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]quinazoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline;4-phenyl-2-phenylpyridine;2-(4H-pyridin-4-id-3-yl)benzo[h]quinazoline;[3-[1-(4H-pyridin-4-id-3-yl)ethylideneamino]naphthalen-2-yl]methylideneazanide

C168H123Ir4N16-6 — CID 158636436

About 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;tris(iridium);iridium(3+);6-(2-methylpropyl)-3-phenylisoquinoline;3-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]quinazoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline;4-phenyl-2-phenylpyridine;2-(4H-pyridin-4-id-3-yl)benzo[h]quinazoline;[3-[1-(4H-pyridin-4-id-3-yl)ethylideneamino]naphthalen-2-yl]methylideneazanide

3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;tris(iridium);iridium(3+);6-(2-methylpropyl)-3-phenylisoquinoline;3-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]quinazoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline;4-phenyl-2-phenylpyridine;2-(4H-pyridin-4-id-3-yl)benzo[h]quinazoline;[3-[1-(4H-pyridin-4-id-3-yl)ethylideneamino]naphthalen-2-yl]methylideneazanide (PubChem CID 158636436) has the molecular formula C168H123Ir4N16-6 and a molecular weight of 3134.81 g/mol. Its IUPAC name is 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;tris(iridium);iridium(3+);6-(2-methylpropyl)-3-phenylisoquinoline;3-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]quinazoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline;4-phenyl-2-phenylpyridine;2-(4H-pyridin-4-id-3-yl)benzo[h]quinazoline;[3-[1-(4H-pyridin-4-id-3-yl)ethylideneamino]naphthalen-2-yl]methylideneazanide.

Molecular Properties

• Compound Name: 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;tris(iridium);iridium(3+);6-(2-methylpropyl)-3-phenylisoquinoline;3-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]quinazoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline;4-phenyl-2-phenylpyridine;2-(4H-pyridin-4-id-3-yl)benzo[h]quinazoline;[3-[1-(4H-pyridin-4-id-3-yl)ethylideneamino]naphthalen-2-yl]methylideneazanide
• PubChem CID: 158636436
• Molecular Formula: C168H123Ir4N16-6
• Molecular Weight: 3134.81 g/mol
• Exact Mass: 3135.87
• IUPAC Name: 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;tris(iridium);iridium(3+);6-(2-methylpropyl)-3-phenylisoquinoline;3-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]quinazoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline;4-phenyl-2-phenylpyridine;2-(4H-pyridin-4-id-3-yl)benzo[h]quinazoline;[3-[1-(4H-pyridin-4-id-3-yl)ethylideneamino]naphthalen-2-yl]methylideneazanide
• SMILES: C/C(=N/c1cc2ccccc2cc1C=[N-])c1[c-]ccnc1.CC(C)Cc1ccc2cnc(-c3[c-]cccc3)cc2c1.Cc1[c-]c(-c2cc3ccccc3cn2)cc(C)c1.Cc1[c-]c(-c2nccc3ccc(C(C)C)cc23)cc(C)c1.[Ir+3].[Ir].[Ir].[Ir].[c-]1cc2c3ccccc3n(-c3ccccc3)c2cc1-c1ncc2c(ccc3ccccc32)n1.[c-]1cc2c3ccccc3n(-c3ccccc3)c2cc1-c1ncc2cc3ccccc3cc2n1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccncc1-c1ncc2ccc3ccccc3c2n1
• InChI: InChI=1S/2C30H18N3.C20H20N.C19H18N.C18H13N3.C17H10N3.C17H14N.C17H12N.4Ir/c1-2-10-24(11-3-1)33-28-13-7-6-12-25(28)26-15-14-22(18-29(26)33)30-31-19-23-16-20-8-4-5-9-21(20)17-27(23)32-30;1-2-9-22(10-3-1)33-28-13-7-6-12-24(28)25-16-14-21(18-29(25)33)30-31-19-26-23-11-5-4-8-20(23)15-17-27(26)32-30;1-13(2)17-6-5-16-7-8-21-20(19(16)12-17)18-10-14(3)9-15(4)11-18;1-14(2)10-15-8-9-17-13-20-19(12-18(17)11-15)16-6-4-3-5-7-16;1-13(16-7-4-8-20-12-16)21-18-10-15-6-3-2-5-14(15)9-17(18)11-19;1-2-6-15-12(4-1)7-8-13-11-19-17(20-16(13)15)14-5-3-9-18-10-14;1-12-7-13(2)9-16(8-12)17-10-14-5-3-4-6-15(14)11-18-17;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;;;;/h2*1-13,15-19H;5-10,12-13H,1-4H3;3-6,8-9,11-14H,10H2,1-2H3;2-6,8-12H,1H3;1-4,6-11H;3-8,10-11H,1-2H3;1-9,11-13H;;;;/q4*-1;-2;3*-1;;;;+3/b;;;;21-13-
• InChIKey: DLQAIIXWKNAUOP-OGHMBUSJSA-N
• XLogP: 41.37
• TPSA: 199.20 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3134.81
LogP ≤ 5	41.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;tris(iridium);iridium(3+);6-(2-methylpropyl)-3-phenylisoquinoline;3-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]quinazoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline;4-phenyl-2-phenylpyridine;2-(4H-pyridin-4-id-3-yl)benzo[h]quinazoline;[3-[1-(4H-pyridin-4-id-3-yl)ethylideneamino]naphthalen-2-yl]methylideneazanide?

The IUPAC name of 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;tris(iridium);iridium(3+);6-(2-methylpropyl)-3-phenylisoquinoline;3-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]quinazoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline;4-phenyl-2-phenylpyridine;2-(4H-pyridin-4-id-3-yl)benzo[h]quinazoline;[3-[1-(4H-pyridin-4-id-3-yl)ethylideneamino]naphthalen-2-yl]methylideneazanide (CID 158636436) is 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;tris(iridium);iridium(3+);6-(2-methylpropyl)-3-phenylisoquinoline;3-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]quinazoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline;4-phenyl-2-phenylpyridine;2-(4H-pyridin-4-id-3-yl)benzo[h]quinazoline;[3-[1-(4H-pyridin-4-id-3-yl)ethylideneamino]naphthalen-2-yl]methylideneazanide.

What is the SMILES notation for 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;tris(iridium);iridium(3+);6-(2-methylpropyl)-3-phenylisoquinoline;3-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]quinazoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline;4-phenyl-2-phenylpyridine;2-(4H-pyridin-4-id-3-yl)benzo[h]quinazoline;[3-[1-(4H-pyridin-4-id-3-yl)ethylideneamino]naphthalen-2-yl]methylideneazanide?

The canonical SMILES for 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;tris(iridium);iridium(3+);6-(2-methylpropyl)-3-phenylisoquinoline;3-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]quinazoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline;4-phenyl-2-phenylpyridine;2-(4H-pyridin-4-id-3-yl)benzo[h]quinazoline;[3-[1-(4H-pyridin-4-id-3-yl)ethylideneamino]naphthalen-2-yl]methylideneazanide is C/C(=N/c1cc2ccccc2cc1C=[N-])c1[c-]ccnc1.CC(C)Cc1ccc2cnc(-c3[c-]cccc3)cc2c1.Cc1[c-]c(-c2cc3ccccc3cn2)cc(C)c1.Cc1[c-]c(-c2nccc3ccc(C(C)C)cc23)cc(C)c1.[Ir+3].[Ir].[Ir].[Ir].[c-]1cc2c3ccccc3n(-c3ccccc3)c2cc1-c1ncc2c(ccc3ccccc32)n1.[c-]1cc2c3ccccc3n(-c3ccccc3)c2cc1-c1ncc2cc3ccccc3cc2n1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccncc1-c1ncc2ccc3ccccc3c2n1.

What is the InChIKey of 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;tris(iridium);iridium(3+);6-(2-methylpropyl)-3-phenylisoquinoline;3-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]quinazoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline;4-phenyl-2-phenylpyridine;2-(4H-pyridin-4-id-3-yl)benzo[h]quinazoline;[3-[1-(4H-pyridin-4-id-3-yl)ethylideneamino]naphthalen-2-yl]methylideneazanide?

The InChIKey is DLQAIIXWKNAUOP-OGHMBUSJSA-N. The full InChI is InChI=1S/2C30H18N3.C20H20N.C19H18N.C18H13N3.C17H10N3.C17H14N.C17H12N.4Ir/c1-2-10-24(11-3-1)33-28-13-7-6-12-25(28)26-15-14-22(18-29(26)33)30-31-19-23-16-20-8-4-5-9-21(20)17-27(23)32-30;1-2-9-22(10-3-1)33-28-13-7-6-12-24(28)25-16-14-21(18-29(25)33)30-31-19-26-23-11-5-4-8-20(23)15-17-27(26)32-30;1-13(2)17-6-5-16-7-8-21-20(19(16)12-17)18-10-14(3)9-15(4)11-18;1-14(2)10-15-8-9-17-13-20-19(12-18(17)11-15)16-6-4-3-5-7-16;1-13(16-7-4-8-20-12-16)21-18-10-15-6-3-2-5-14(15)9-17(18)11-19;1-2-6-15-12(4-1)7-8-13-11-19-17(20-16(13)15)14-5-3-9-18-10-14;1-12-7-13(2)9-16(8-12)17-10-14-5-3-4-6-15(14)11-18-17;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;;;;/h2*1-13,15-19H;5-10,12-13H,1-4H3;3-6,8-9,11-14H,10H2,1-2H3;2-6,8-12H,1H3;1-4,6-11H;3-8,10-11H,1-2H3;1-9,11-13H;;;;/q4*-1;-2;3*-1;;;;+3/b;;;;21-13-;;;;;;;.

What are the key properties of 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;tris(iridium);iridium(3+);6-(2-methylpropyl)-3-phenylisoquinoline;3-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]quinazoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline;4-phenyl-2-phenylpyridine;2-(4H-pyridin-4-id-3-yl)benzo[h]quinazoline;[3-[1-(4H-pyridin-4-id-3-yl)ethylideneamino]naphthalen-2-yl]methylideneazanide?

3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;tris(iridium);iridium(3+);6-(2-methylpropyl)-3-phenylisoquinoline;3-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]quinazoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline;4-phenyl-2-phenylpyridine;2-(4H-pyridin-4-id-3-yl)benzo[h]quinazoline;[3-[1-(4H-pyridin-4-id-3-yl)ethylideneamino]naphthalen-2-yl]methylideneazanide has a molecular weight of 3134.81 g/mol, XLogP of 41.37, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;tris(iridium);iridium(3+);6-(2-methylpropyl)-3-phenylisoquinoline;3-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[f]quinazoline;2-(9-phenyl-3H-carbazol-3-id-2-yl)benzo[g]quinazoline;4-phenyl-2-phenylpyridine;2-(4H-pyridin-4-id-3-yl)benzo[h]quinazoline;[3-[1-(4H-pyridin-4-id-3-yl)ethylideneamino]naphthalen-2-yl]methylideneazanide is sourced from PubChem (CID 158636436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).