1-(4-tert-butylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;9-tert-butyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(4-tert-butylphenyl)naphtho[2,1-f]isoquinolin-2-ium;4-tert-butyl-2-phenylpyridine;tris(iridium);methane;1-phenylnaphtho[2,1-f]isoquinoline;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);bis(2-phenylpyridine)

C188H150Ir3N9-3 — CID 158236963

About 1-(4-tert-butylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;9-tert-butyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(4-tert-butylphenyl)naphtho[2,1-f]isoquinolin-2-ium;4-tert-butyl-2-phenylpyridine;tris(iridium);methane;1-phenylnaphtho[2,1-f]isoquinoline;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);bis(2-phenylpyridine)

1-(4-tert-butylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;9-tert-butyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(4-tert-butylphenyl)naphtho[2,1-f]isoquinolin-2-ium;4-tert-butyl-2-phenylpyridine;tris(iridium);methane;1-phenylnaphtho[2,1-f]isoquinoline;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);bis(2-phenylpyridine) (PubChem CID 158236963) has the molecular formula C188H150Ir3N9-3 and a molecular weight of 3111.98 g/mol. Its IUPAC name is 1-(4-tert-butylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;9-tert-butyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(4-tert-butylphenyl)naphtho[2,1-f]isoquinolin-2-ium;4-tert-butyl-2-phenylpyridine;tris(iridium);methane;1-phenylnaphtho[2,1-f]isoquinoline;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);bis(2-phenylpyridine).

Molecular Properties

• Compound Name: 1-(4-tert-butylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;9-tert-butyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(4-tert-butylphenyl)naphtho[2,1-f]isoquinolin-2-ium;4-tert-butyl-2-phenylpyridine;tris(iridium);methane;1-phenylnaphtho[2,1-f]isoquinoline;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);bis(2-phenylpyridine)
• PubChem CID: 158236963
• Molecular Formula: C188H150Ir3N9-3
• Molecular Weight: 3111.98 g/mol
• Exact Mass: 3112.09
• IUPAC Name: 1-(4-tert-butylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;9-tert-butyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(4-tert-butylphenyl)naphtho[2,1-f]isoquinolin-2-ium;4-tert-butyl-2-phenylpyridine;tris(iridium);methane;1-phenylnaphtho[2,1-f]isoquinoline;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);bis(2-phenylpyridine)
• SMILES: C.CC(C)(C)c1c[c-]c(-c2nccc3c2ccc2c4ccccc4ccc32)cc1.CC(C)(C)c1ccc(-c2[nH+]ccc3c2ccc2c4ccccc4ccc32)cc1.CC(C)(C)c1ccc2ccc3c4ccnc(-c5[c-]cccc5)c4ccc3c2c1.CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2c1ccc1c3ccccc3ccc21.c1ccc(-c2[nH+]ccc3c2ccc2c4ccccc4ccc32)cc1.c1ccc(-c2[nH+]ccc3c2ccc2c4ccccc4ccc32)cc1
• InChI: InChI=1S/C27H23N.2C27H22N.2C23H15N.C23H14N.C15H16N.2C11H8N.CH4.3Ir/c2*1-27(2,3)20-11-8-19(9-12-20)26-25-15-14-22-21-7-5-4-6-18(21)10-13-23(22)24(25)16-17-28-26;1-27(2,3)20-11-9-18-10-12-21-22(25(18)17-20)13-14-24-23(21)15-16-28-26(24)19-7-5-4-6-8-19;3*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;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h4-17H,1-3H3;4-8,10-17H,1-3H3;4-7,9-17H,1-3H3;2*1-15H;1-7,9-15H;4-7,9-11H,1-3H3;2*1-6,8-9H;1H4;;;/q;2*-1;;;4*-1;;;;/p+3
• InChIKey: YZCPOPAPUURHNJ-UHFFFAOYSA-Q
• XLogP: 48.37
• TPSA: 119.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3111.98
LogP ≤ 5	48.37
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 1-(4-tert-butylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;9-tert-butyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(4-tert-butylphenyl)naphtho[2,1-f]isoquinolin-2-ium;4-tert-butyl-2-phenylpyridine;tris(iridium);methane;1-phenylnaphtho[2,1-f]isoquinoline;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);bis(2-phenylpyridine)?

The IUPAC name of 1-(4-tert-butylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;9-tert-butyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(4-tert-butylphenyl)naphtho[2,1-f]isoquinolin-2-ium;4-tert-butyl-2-phenylpyridine;tris(iridium);methane;1-phenylnaphtho[2,1-f]isoquinoline;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);bis(2-phenylpyridine) (CID 158236963) is 1-(4-tert-butylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;9-tert-butyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(4-tert-butylphenyl)naphtho[2,1-f]isoquinolin-2-ium;4-tert-butyl-2-phenylpyridine;tris(iridium);methane;1-phenylnaphtho[2,1-f]isoquinoline;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);bis(2-phenylpyridine).

What is the SMILES notation for 1-(4-tert-butylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;9-tert-butyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(4-tert-butylphenyl)naphtho[2,1-f]isoquinolin-2-ium;4-tert-butyl-2-phenylpyridine;tris(iridium);methane;1-phenylnaphtho[2,1-f]isoquinoline;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);bis(2-phenylpyridine)?

The canonical SMILES for 1-(4-tert-butylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;9-tert-butyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(4-tert-butylphenyl)naphtho[2,1-f]isoquinolin-2-ium;4-tert-butyl-2-phenylpyridine;tris(iridium);methane;1-phenylnaphtho[2,1-f]isoquinoline;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);bis(2-phenylpyridine) is C.CC(C)(C)c1c[c-]c(-c2nccc3c2ccc2c4ccccc4ccc32)cc1.CC(C)(C)c1ccc(-c2[nH+]ccc3c2ccc2c4ccccc4ccc32)cc1.CC(C)(C)c1ccc2ccc3c4ccnc(-c5[c-]cccc5)c4ccc3c2c1.CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2c1ccc1c3ccccc3ccc21.c1ccc(-c2[nH+]ccc3c2ccc2c4ccccc4ccc32)cc1.c1ccc(-c2[nH+]ccc3c2ccc2c4ccccc4ccc32)cc1.

What is the InChIKey of 1-(4-tert-butylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;9-tert-butyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(4-tert-butylphenyl)naphtho[2,1-f]isoquinolin-2-ium;4-tert-butyl-2-phenylpyridine;tris(iridium);methane;1-phenylnaphtho[2,1-f]isoquinoline;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);bis(2-phenylpyridine)?

The InChIKey is YZCPOPAPUURHNJ-UHFFFAOYSA-Q. The full InChI is InChI=1S/C27H23N.2C27H22N.2C23H15N.C23H14N.C15H16N.2C11H8N.CH4.3Ir/c2*1-27(2,3)20-11-8-19(9-12-20)26-25-15-14-22-21-7-5-4-6-18(21)10-13-23(22)24(25)16-17-28-26;1-27(2,3)20-11-9-18-10-12-21-22(25(18)17-20)13-14-24-23(21)15-16-28-26(24)19-7-5-4-6-8-19;3*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;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h4-17H,1-3H3;4-8,10-17H,1-3H3;4-7,9-17H,1-3H3;2*1-15H;1-7,9-15H;4-7,9-11H,1-3H3;2*1-6,8-9H;1H4;;;/q;2*-1;;;4*-1;;;;/p+3.

What are the key properties of 1-(4-tert-butylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;9-tert-butyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(4-tert-butylphenyl)naphtho[2,1-f]isoquinolin-2-ium;4-tert-butyl-2-phenylpyridine;tris(iridium);methane;1-phenylnaphtho[2,1-f]isoquinoline;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);bis(2-phenylpyridine)?

1-(4-tert-butylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;9-tert-butyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(4-tert-butylphenyl)naphtho[2,1-f]isoquinolin-2-ium;4-tert-butyl-2-phenylpyridine;tris(iridium);methane;1-phenylnaphtho[2,1-f]isoquinoline;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);bis(2-phenylpyridine) has a molecular weight of 3111.98 g/mol, XLogP of 48.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;9-tert-butyl-1-phenylnaphtho[2,1-f]isoquinoline;1-(4-tert-butylphenyl)naphtho[2,1-f]isoquinolin-2-ium;4-tert-butyl-2-phenylpyridine;tris(iridium);methane;1-phenylnaphtho[2,1-f]isoquinoline;bis(1-phenylnaphtho[2,1-f]isoquinolin-2-ium);bis(2-phenylpyridine) is sourced from PubChem (CID 158236963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).