4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;(4-hydroxy-3-methylpent-3-en-2-ylidene)oxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);4-[3-methyl-4-(4-methylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-methyl-4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[f]isoquinoline

C109H110F3Ir3N3O6 — CID 162160189

IUPAC4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;(4-hydroxy-3-methylpent-3-en-2-ylidene)oxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);4-[3-methyl-4-(4-methylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-methyl-4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[f]isoquinoline
SMILESCC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4c3ccc3ccccc34)c2)cc1.Cc1cc(-c2nccc3c2ccc2ccccc23)[c-]cc1-c1ccc(C(F)(F)F)cc1.Cc1ccc(-c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc2C)cc1.[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.[H]/[O+]=C(\C)C(C)=C(C)O.[Ir].[Ir].[Ir]
InChIInChI=1S/C29H24N.C27H17F3N.C27H20N.C11H20O2.C9H16O2.C6H10O2.3Ir/c1-29(2,3)24-14-11-20(12-15-24)22-8-6-9-23(19-22)28-27-16-13-21-7-4-5-10-25(21)26(27)17-18-30-28;1-17-16-20(9-12-22(17)19-6-10-21(11-7-19)27(28,29)30)26-25-13-8-18-4-2-3-5-23(18)24(25)14-15-31-26;1-18-7-9-21(10-8-18)23-13-12-22(17-19(23)2)27-26-14-11-20-5-3-4-6-24(20)25(26)15-16-28-27;1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(2)8(10)5-9(11)7(3)4;1-4(5(2)7)6(3)8;;;/h4-8,10-19H,1-3H3;2-8,10-16H,1H3;3-11,13-17H,1-2H3;7,12H,1-6H3;5-7,10H,1-4H3;7H,1-3H3;;;/q3*-1;;;;;;/p+3
InChIKeyOWOQVZIXWPYFMS-UHFFFAOYSA-Q
MW2191.74 g/mol
LogP29.55
Rot. Bonds11

About 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;(4-hydroxy-3-methylpent-3-en-2-ylidene)oxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);4-[3-methyl-4-(4-methylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-methyl-4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[f]isoquinoline

4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;(4-hydroxy-3-methylpent-3-en-2-ylidene)oxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);4-[3-methyl-4-(4-methylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-methyl-4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[f]isoquinoline (PubChem CID 162160189) has the molecular formula C109H110F3Ir3N3O6 and a molecular weight of 2191.74 g/mol. Its IUPAC name is 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;(4-hydroxy-3-methylpent-3-en-2-ylidene)oxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);4-[3-methyl-4-(4-methylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-methyl-4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[f]isoquinoline.

Molecular Properties

Compound Name4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;(4-hydroxy-3-methylpent-3-en-2-ylidene)oxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);4-[3-methyl-4-(4-methylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-methyl-4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[f]isoquinoline
PubChem CID162160189
Molecular FormulaC109H110F3Ir3N3O6
Molecular Weight2191.74 g/mol
Exact Mass2192.72
IUPAC Name4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;(4-hydroxy-3-methylpent-3-en-2-ylidene)oxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);4-[3-methyl-4-(4-methylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-methyl-4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[f]isoquinoline
SMILESCC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4c3ccc3ccccc34)c2)cc1.Cc1cc(-c2nccc3c2ccc2ccccc23)[c-]cc1-c1ccc(C(F)(F)F)cc1.Cc1ccc(-c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc2C)cc1.[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.[H]/[O+]=C(\C)C(C)=C(C)O.[Ir].[Ir].[Ir]
InChIInChI=1S/C29H24N.C27H17F3N.C27H20N.C11H20O2.C9H16O2.C6H10O2.3Ir/c1-29(2,3)24-14-11-20(12-15-24)22-8-6-9-23(19-22)28-27-16-13-21-7-4-5-10-25(21)26(27)17-18-30-28;1-17-16-20(9-12-22(17)19-6-10-21(11-7-19)27(28,29)30)26-25-13-8-18-4-2-3-5-23(18)24(25)14-15-31-26;1-18-7-9-21(10-8-18)23-13-12-22(17-19(23)2)27-26-14-11-20-5-3-4-6-24(20)25(26)15-16-28-27;1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(2)8(10)5-9(11)7(3)4;1-4(5(2)7)6(3)8;;;/h4-8,10-19H,1-3H3;2-8,10-16H,1H3;3-11,13-17H,1-2H3;7,12H,1-6H3;5-7,10H,1-4H3;7H,1-3H3;;;/q3*-1;;;;;;/p+3
InChIKeyOWOQVZIXWPYFMS-UHFFFAOYSA-Q
XLogP29.55
TPSA163.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002191.74
LogP ≤ 529.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;(4-hydroxy-3-methylpent-3-en-2-ylidene)oxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);4-[3-methyl-4-(4-methylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-methyl-4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[f]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;(4-hydroxy-3-methylpent-3-en-2-ylidene)oxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);4-[3-methyl-4-(4-methylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-methyl-4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[f]isoquinoline?
The IUPAC name of 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;(4-hydroxy-3-methylpent-3-en-2-ylidene)oxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);4-[3-methyl-4-(4-methylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-methyl-4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[f]isoquinoline (CID 162160189) is 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;(4-hydroxy-3-methylpent-3-en-2-ylidene)oxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);4-[3-methyl-4-(4-methylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-methyl-4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[f]isoquinoline.
What is the SMILES notation for 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;(4-hydroxy-3-methylpent-3-en-2-ylidene)oxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);4-[3-methyl-4-(4-methylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-methyl-4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[f]isoquinoline?
The canonical SMILES for 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;(4-hydroxy-3-methylpent-3-en-2-ylidene)oxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);4-[3-methyl-4-(4-methylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-methyl-4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[f]isoquinoline is CC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4c3ccc3ccccc34)c2)cc1.Cc1cc(-c2nccc3c2ccc2ccccc23)[c-]cc1-c1ccc(C(F)(F)F)cc1.Cc1ccc(-c2c[c-]c(-c3nccc4c3ccc3ccccc34)cc2C)cc1.[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.[H]/[O+]=C(\C)C(C)=C(C)O.[Ir].[Ir].[Ir].
What is the InChIKey of 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;(4-hydroxy-3-methylpent-3-en-2-ylidene)oxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);4-[3-methyl-4-(4-methylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-methyl-4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[f]isoquinoline?
The InChIKey is OWOQVZIXWPYFMS-UHFFFAOYSA-Q. The full InChI is InChI=1S/C29H24N.C27H17F3N.C27H20N.C11H20O2.C9H16O2.C6H10O2.3Ir/c1-29(2,3)24-14-11-20(12-15-24)22-8-6-9-23(19-22)28-27-16-13-21-7-4-5-10-25(21)26(27)17-18-30-28;1-17-16-20(9-12-22(17)19-6-10-21(11-7-19)27(28,29)30)26-25-13-8-18-4-2-3-5-23(18)24(25)14-15-31-26;1-18-7-9-21(10-8-18)23-13-12-22(17-19(23)2)27-26-14-11-20-5-3-4-6-24(20)25(26)15-16-28-27;1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(2)8(10)5-9(11)7(3)4;1-4(5(2)7)6(3)8;;;/h4-8,10-19H,1-3H3;2-8,10-16H,1H3;3-11,13-17H,1-2H3;7,12H,1-6H3;5-7,10H,1-4H3;7H,1-3H3;;;/q3*-1;;;;;;/p+3.
What are the key properties of 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;(4-hydroxy-3-methylpent-3-en-2-ylidene)oxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);4-[3-methyl-4-(4-methylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-methyl-4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[f]isoquinoline?
4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;(4-hydroxy-3-methylpent-3-en-2-ylidene)oxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);4-[3-methyl-4-(4-methylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-methyl-4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[f]isoquinoline has a molecular weight of 2191.74 g/mol, XLogP of 29.55, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;(4-hydroxy-3-methylpent-3-en-2-ylidene)oxidanium;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium);4-[3-methyl-4-(4-methylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-methyl-4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[f]isoquinoline is sourced from PubChem (CID 162160189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).