carbanylium;tris(iridium);1-(3-methylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;8-methyl-1-phenylnaphtho[2,1-f]isoquinoline;9-methyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(3-methylphenyl)naphtho[2,1-f]isoquinolin-2-ium;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);tris(2-phenylpyridine)

C178H131Ir3N9 — CID 159050367

About carbanylium;tris(iridium);1-(3-methylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;8-methyl-1-phenylnaphtho[2,1-f]isoquinoline;9-methyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(3-methylphenyl)naphtho[2,1-f]isoquinolin-2-ium;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);tris(2-phenylpyridine)

carbanylium;tris(iridium);1-(3-methylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;8-methyl-1-phenylnaphtho[2,1-f]isoquinoline;9-methyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(3-methylphenyl)naphtho[2,1-f]isoquinolin-2-ium;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);tris(2-phenylpyridine) (PubChem CID 159050367) has the molecular formula C178H131Ir3N9 and a molecular weight of 2972.72 g/mol. Its IUPAC name is carbanylium;tris(iridium);1-(3-methylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;8-methyl-1-phenylnaphtho[2,1-f]isoquinoline;9-methyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(3-methylphenyl)naphtho[2,1-f]isoquinolin-2-ium;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);tris(2-phenylpyridine).

Molecular Properties

• Compound Name: carbanylium;tris(iridium);1-(3-methylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;8-methyl-1-phenylnaphtho[2,1-f]isoquinoline;9-methyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(3-methylphenyl)naphtho[2,1-f]isoquinolin-2-ium;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);tris(2-phenylpyridine)
• PubChem CID: 159050367
• Molecular Formula: C178H131Ir3N9
• Molecular Weight: 2972.72 g/mol
• Exact Mass: 2972.94
• IUPAC Name: carbanylium;tris(iridium);1-(3-methylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;8-methyl-1-phenylnaphtho[2,1-f]isoquinoline;9-methyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(3-methylphenyl)naphtho[2,1-f]isoquinolin-2-ium;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);tris(2-phenylpyridine)
• SMILES: Cc1cc[c-]c(-c2nccc3c2ccc2c4ccccc4ccc32)c1.Cc1ccc2c(ccc3c4ccnc(-c5[c-]cccc5)c4ccc23)c1.Cc1ccc2ccc3c4ccnc(-c5[c-]cccc5)c4ccc3c2c1.Cc1cccc(-c2[nH+]ccc3c2ccc2c4ccccc4ccc32)c1.[CH3+].[CH3+].[CH3+].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2[nH+]ccc3c2ccc2c4ccccc4ccc32)cc1.c1ccc(-c2[nH+]ccc3c2ccc2c4ccccc4ccc32)cc1
• InChI: InChI=1S/C24H17N.3C24H16N.2C23H15N.3C11H8N.3CH3.3Ir/c2*1-16-5-4-7-18(15-16)24-23-12-11-20-19-8-3-2-6-17(19)9-10-21(20)22(23)13-14-25-24;1-16-7-9-19-18(15-16)8-10-21-20(19)11-12-23-22(21)13-14-25-24(23)17-5-3-2-4-6-17;1-16-7-8-17-9-10-19-20(23(17)15-16)11-12-22-21(19)13-14-25-24(22)18-5-3-2-4-6-18;2*1-2-7-17(8-3-1)23-22-13-12-19-18-9-5-4-6-16(18)10-11-20(19)21(22)14-15-24-23;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;/h2-15H,1H3;2-6,8-15H,1H3;2*2-5,7-15H,1H3;2*1-15H;3*1-6,8-9H;3*1H3;;;/q;3*-1;;;3*-1;3*+1;;;/p+3
• InChIKey: VXFNEIACIMLENQ-UHFFFAOYSA-Q
• XLogP: 45.13
• TPSA: 119.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2972.72
LogP ≤ 5	45.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanylium;tris(iridium);1-(3-methylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;8-methyl-1-phenylnaphtho[2,1-f]isoquinoline;9-methyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(3-methylphenyl)naphtho[2,1-f]isoquinolin-2-ium;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);tris(2-phenylpyridine)?

The IUPAC name of carbanylium;tris(iridium);1-(3-methylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;8-methyl-1-phenylnaphtho[2,1-f]isoquinoline;9-methyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(3-methylphenyl)naphtho[2,1-f]isoquinolin-2-ium;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);tris(2-phenylpyridine) (CID 159050367) is carbanylium;tris(iridium);1-(3-methylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;8-methyl-1-phenylnaphtho[2,1-f]isoquinoline;9-methyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(3-methylphenyl)naphtho[2,1-f]isoquinolin-2-ium;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);tris(2-phenylpyridine).

What is the SMILES notation for carbanylium;tris(iridium);1-(3-methylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;8-methyl-1-phenylnaphtho[2,1-f]isoquinoline;9-methyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(3-methylphenyl)naphtho[2,1-f]isoquinolin-2-ium;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);tris(2-phenylpyridine)?

The canonical SMILES for carbanylium;tris(iridium);1-(3-methylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;8-methyl-1-phenylnaphtho[2,1-f]isoquinoline;9-methyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(3-methylphenyl)naphtho[2,1-f]isoquinolin-2-ium;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);tris(2-phenylpyridine) is Cc1cc[c-]c(-c2nccc3c2ccc2c4ccccc4ccc32)c1.Cc1ccc2c(ccc3c4ccnc(-c5[c-]cccc5)c4ccc23)c1.Cc1ccc2ccc3c4ccnc(-c5[c-]cccc5)c4ccc3c2c1.Cc1cccc(-c2[nH+]ccc3c2ccc2c4ccccc4ccc32)c1.[CH3+].[CH3+].[CH3+].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2[nH+]ccc3c2ccc2c4ccccc4ccc32)cc1.c1ccc(-c2[nH+]ccc3c2ccc2c4ccccc4ccc32)cc1.

What is the InChIKey of carbanylium;tris(iridium);1-(3-methylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;8-methyl-1-phenylnaphtho[2,1-f]isoquinoline;9-methyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(3-methylphenyl)naphtho[2,1-f]isoquinolin-2-ium;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);tris(2-phenylpyridine)?

The InChIKey is VXFNEIACIMLENQ-UHFFFAOYSA-Q. The full InChI is InChI=1S/C24H17N.3C24H16N.2C23H15N.3C11H8N.3CH3.3Ir/c2*1-16-5-4-7-18(15-16)24-23-12-11-20-19-8-3-2-6-17(19)9-10-21(20)22(23)13-14-25-24;1-16-7-9-19-18(15-16)8-10-21-20(19)11-12-23-22(21)13-14-25-24(23)17-5-3-2-4-6-17;1-16-7-8-17-9-10-19-20(23(17)15-16)11-12-22-21(19)13-14-25-24(22)18-5-3-2-4-6-18;2*1-2-7-17(8-3-1)23-22-13-12-19-18-9-5-4-6-16(18)10-11-20(19)21(22)14-15-24-23;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;/h2-15H,1H3;2-6,8-15H,1H3;2*2-5,7-15H,1H3;2*1-15H;3*1-6,8-9H;3*1H3;;;/q;3*-1;;;3*-1;3*+1;;;/p+3.

What are the key properties of carbanylium;tris(iridium);1-(3-methylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;8-methyl-1-phenylnaphtho[2,1-f]isoquinoline;9-methyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(3-methylphenyl)naphtho[2,1-f]isoquinolin-2-ium;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);tris(2-phenylpyridine)?

carbanylium;tris(iridium);1-(3-methylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;8-methyl-1-phenylnaphtho[2,1-f]isoquinoline;9-methyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(3-methylphenyl)naphtho[2,1-f]isoquinolin-2-ium;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);tris(2-phenylpyridine) has a molecular weight of 2972.72 g/mol, XLogP of 45.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for carbanylium;tris(iridium);1-(3-methylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;8-methyl-1-phenylnaphtho[2,1-f]isoquinoline;9-methyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(3-methylphenyl)naphtho[2,1-f]isoquinolin-2-ium;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);tris(2-phenylpyridine) is sourced from PubChem (CID 159050367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).