8-tert-butyl-1-[3-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;8-tert-butyl-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);methane;8-(2-methylpropyl)-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;1-[3-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium;bis(1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium)

C209H233Ir3N6O6+3 — CID 158991798

About 8-tert-butyl-1-[3-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;8-tert-butyl-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);methane;8-(2-methylpropyl)-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;1-[3-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium;bis(1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium)

8-tert-butyl-1-[3-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;8-tert-butyl-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);methane;8-(2-methylpropyl)-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;1-[3-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium;bis(1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium) (PubChem CID 158991798) has the molecular formula C209H233Ir3N6O6+3 and a molecular weight of 3501.85 g/mol. Its IUPAC name is 8-tert-butyl-1-[3-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;8-tert-butyl-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);methane;8-(2-methylpropyl)-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;1-[3-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium;bis(1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium).

Molecular Properties

• Compound Name: 8-tert-butyl-1-[3-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;8-tert-butyl-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);methane;8-(2-methylpropyl)-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;1-[3-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium;bis(1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium)
• PubChem CID: 158991798
• Molecular Formula: C209H233Ir3N6O6+3
• Molecular Weight: 3501.85 g/mol
• Exact Mass: 3501.70
• IUPAC Name: 8-tert-butyl-1-[3-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;8-tert-butyl-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);methane;8-(2-methylpropyl)-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;1-[3-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium;bis(1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium)
• SMILES: C.C.CC(C)Cc1c[c-]c(-c2nccc3c2ccc2c4ccc(C(C)(C)C)cc4ccc32)cc1.CC(C)Cc1c[c-]c(-c2nccc3c2ccc2c4ccc(CC(C)C)cc4ccc32)cc1.CC(C)Cc1cc[c-]c(-c2nccc3c2ccc2c4ccc(C(C)(C)C)cc4ccc32)c1.CC(C)Cc1ccc(-c2[nH+]ccc3c2ccc2c4ccccc4ccc32)cc1.CC(C)Cc1ccc(-c2[nH+]ccc3c2ccc2c4ccccc4ccc32)cc1.CC(C)Cc1cccc(-c2[nH+]ccc3c2ccc2c4ccccc4ccc32)c1.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[Ir].[Ir].[Ir]
• InChI: InChI=1S/3C31H30N.3C27H23N.3C11H20O2.2CH4.3Ir/c1-20(2)18-21-6-8-22(9-7-21)30-29-15-14-26-25-13-11-24(31(3,4)5)19-23(25)10-12-27(26)28(29)16-17-32-30;1-20(2)17-22-5-8-24(9-6-22)31-30-14-13-27-26-11-7-23(18-21(3)4)19-25(26)10-12-28(27)29(30)15-16-32-31;1-20(2)17-21-7-6-8-23(18-21)30-29-14-13-26-25-12-10-24(31(3,4)5)19-22(25)9-11-27(26)28(29)15-16-32-30;1-18(2)16-19-6-5-8-21(17-19)27-26-13-12-23-22-9-4-3-7-20(22)10-11-24(23)25(26)14-15-28-27;2*1-18(2)17-19-7-9-21(10-8-19)27-26-14-13-23-22-6-4-3-5-20(22)11-12-24(23)25(26)15-16-28-27;3*1-10(2,3)8(12)7-9(13)11(4,5)6;;;;;/h6-8,10-17,19-20H,18H2,1-5H3;5-8,10-16,19-21H,17-18H2,1-4H3;6-7,9-16,18-20H,17H2,1-5H3;3-15,17-18H,16H2,1-2H3;2*3-16,18H,17H2,1-2H3;3*7,12H,1-6H3;2*1H4;;;/q3*-1;;;;;;;;;;;/p+6
• InChIKey: IYAVUVRRYRXYRL-UHFFFAOYSA-T
• XLogP: 56.35
• TPSA: 205.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3501.85
LogP ≤ 5	56.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-1-[3-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;8-tert-butyl-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);methane;8-(2-methylpropyl)-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;1-[3-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium;bis(1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium)?

The IUPAC name of 8-tert-butyl-1-[3-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;8-tert-butyl-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);methane;8-(2-methylpropyl)-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;1-[3-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium;bis(1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium) (CID 158991798) is 8-tert-butyl-1-[3-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;8-tert-butyl-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);methane;8-(2-methylpropyl)-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;1-[3-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium;bis(1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium).

What is the SMILES notation for 8-tert-butyl-1-[3-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;8-tert-butyl-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);methane;8-(2-methylpropyl)-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;1-[3-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium;bis(1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium)?

The canonical SMILES for 8-tert-butyl-1-[3-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;8-tert-butyl-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);methane;8-(2-methylpropyl)-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;1-[3-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium;bis(1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium) is C.C.CC(C)Cc1c[c-]c(-c2nccc3c2ccc2c4ccc(C(C)(C)C)cc4ccc32)cc1.CC(C)Cc1c[c-]c(-c2nccc3c2ccc2c4ccc(CC(C)C)cc4ccc32)cc1.CC(C)Cc1cc[c-]c(-c2nccc3c2ccc2c4ccc(C(C)(C)C)cc4ccc32)c1.CC(C)Cc1ccc(-c2[nH+]ccc3c2ccc2c4ccccc4ccc32)cc1.CC(C)Cc1ccc(-c2[nH+]ccc3c2ccc2c4ccccc4ccc32)cc1.CC(C)Cc1cccc(-c2[nH+]ccc3c2ccc2c4ccccc4ccc32)c1.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[Ir].[Ir].[Ir].

What is the InChIKey of 8-tert-butyl-1-[3-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;8-tert-butyl-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);methane;8-(2-methylpropyl)-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;1-[3-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium;bis(1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium)?

The InChIKey is IYAVUVRRYRXYRL-UHFFFAOYSA-T. The full InChI is InChI=1S/3C31H30N.3C27H23N.3C11H20O2.2CH4.3Ir/c1-20(2)18-21-6-8-22(9-7-21)30-29-15-14-26-25-13-11-24(31(3,4)5)19-23(25)10-12-27(26)28(29)16-17-32-30;1-20(2)17-22-5-8-24(9-6-22)31-30-14-13-27-26-11-7-23(18-21(3)4)19-25(26)10-12-28(27)29(30)15-16-32-31;1-20(2)17-21-7-6-8-23(18-21)30-29-14-13-26-25-12-10-24(31(3,4)5)19-22(25)9-11-27(26)28(29)15-16-32-30;1-18(2)16-19-6-5-8-21(17-19)27-26-13-12-23-22-9-4-3-7-20(22)10-11-24(23)25(26)14-15-28-27;2*1-18(2)17-19-7-9-21(10-8-19)27-26-14-13-23-22-6-4-3-5-20(22)11-12-24(23)25(26)15-16-28-27;3*1-10(2,3)8(12)7-9(13)11(4,5)6;;;;;/h6-8,10-17,19-20H,18H2,1-5H3;5-8,10-16,19-21H,17-18H2,1-4H3;6-7,9-16,18-20H,17H2,1-5H3;3-15,17-18H,16H2,1-2H3;2*3-16,18H,17H2,1-2H3;3*7,12H,1-6H3;2*1H4;;;/q3*-1;;;;;;;;;;;/p+6.

What are the key properties of 8-tert-butyl-1-[3-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;8-tert-butyl-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);methane;8-(2-methylpropyl)-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;1-[3-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium;bis(1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium)?

8-tert-butyl-1-[3-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;8-tert-butyl-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);methane;8-(2-methylpropyl)-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;1-[3-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium;bis(1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium) has a molecular weight of 3501.85 g/mol, XLogP of 56.35, 23 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-1-[3-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;8-tert-butyl-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;tris((5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium);tris(iridium);methane;8-(2-methylpropyl)-1-[4-(2-methylpropyl)benzene-6-id-1-yl]naphtho[2,1-f]isoquinoline;1-[3-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium;bis(1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium) is sourced from PubChem (CID 158991798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).