tris(1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline);1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;bis(4-hydroxypentan-2-one);5-hydroxy-2,2,6,6-tetramethylheptan-3-one;pentakis(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine

C144H138F6Ir5N6O6-6 — CID 157319513

About tris(1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline);1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;bis(4-hydroxypentan-2-one);5-hydroxy-2,2,6,6-tetramethylheptan-3-one;pentakis(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine

tris(1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline);1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;bis(4-hydroxypentan-2-one);5-hydroxy-2,2,6,6-tetramethylheptan-3-one;pentakis(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine (PubChem CID 157319513) has the molecular formula C144H138F6Ir5N6O6-6 and a molecular weight of 3123.80 g/mol. Its IUPAC name is tris(1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline);1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;bis(4-hydroxypentan-2-one);5-hydroxy-2,2,6,6-tetramethylheptan-3-one;pentakis(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine.

Molecular Properties

• Compound Name: tris(1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline);1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;bis(4-hydroxypentan-2-one);5-hydroxy-2,2,6,6-tetramethylheptan-3-one;pentakis(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
• PubChem CID: 157319513
• Molecular Formula: C144H138F6Ir5N6O6-6
• Molecular Weight: 3123.80 g/mol
• Exact Mass: 3125.88
• IUPAC Name: tris(1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline);1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;bis(4-hydroxypentan-2-one);5-hydroxy-2,2,6,6-tetramethylheptan-3-one;pentakis(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
• SMILES: CC(=O)CC(C)O.CC(=O)CC(C)O.CC(C)(C)C(=O)CC(O)C(C)(C)C.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.Fc1[c-]c(-c2nccc3ccccc23)cc(F)c1.Fc1c[c-]c(-c2[c-]cc(C(F)(F)F)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].c1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1
• InChI: InChI=1S/C38H28N2.3C19H18N.C15H8F2N.C13H6F4.C11H22O2.2C5H10O2.5Ir/c1-5-17-29(18-6-1)39(30-19-7-2-8-20-30)37-33-25-13-15-27-35(33)38(36-28-16-14-26-34(36)37)40(31-21-9-3-10-22-31)32-23-11-4-12-24-32;3*1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;16-12-7-11(8-13(17)9-12)15-14-4-2-1-3-10(14)5-6-18-15;14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15,16)17;1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-4(6)3-5(2)7;;;;;/h1-28H;3*4-8,10-13H,1-3H3;1-7,9H;1,3,5-8H;8,12H,7H2,1-6H3;2*4,6H,3H2,1-2H3;;;;;/q;4*-1;-2
• InChIKey: YUZRAFPKJJITKV-UHFFFAOYSA-N
• XLogP: 37.10
• TPSA: 169.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3123.80
LogP ≤ 5	37.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline);1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;bis(4-hydroxypentan-2-one);5-hydroxy-2,2,6,6-tetramethylheptan-3-one;pentakis(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?

The IUPAC name of tris(1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline);1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;bis(4-hydroxypentan-2-one);5-hydroxy-2,2,6,6-tetramethylheptan-3-one;pentakis(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine (CID 157319513) is tris(1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline);1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;bis(4-hydroxypentan-2-one);5-hydroxy-2,2,6,6-tetramethylheptan-3-one;pentakis(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine.

What is the SMILES notation for tris(1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline);1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;bis(4-hydroxypentan-2-one);5-hydroxy-2,2,6,6-tetramethylheptan-3-one;pentakis(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?

The canonical SMILES for tris(1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline);1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;bis(4-hydroxypentan-2-one);5-hydroxy-2,2,6,6-tetramethylheptan-3-one;pentakis(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine is CC(=O)CC(C)O.CC(=O)CC(C)O.CC(C)(C)C(=O)CC(O)C(C)(C)C.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.CC(C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.Fc1[c-]c(-c2nccc3ccccc23)cc(F)c1.Fc1c[c-]c(-c2[c-]cc(C(F)(F)F)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].c1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1.

What is the InChIKey of tris(1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline);1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;bis(4-hydroxypentan-2-one);5-hydroxy-2,2,6,6-tetramethylheptan-3-one;pentakis(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?

The InChIKey is YUZRAFPKJJITKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2.3C19H18N.C15H8F2N.C13H6F4.C11H22O2.2C5H10O2.5Ir/c1-5-17-29(18-6-1)39(30-19-7-2-8-20-30)37-33-25-13-15-27-35(33)38(36-28-16-14-26-34(36)37)40(31-21-9-3-10-22-31)32-23-11-4-12-24-32;3*1-19(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-20-18;16-12-7-11(8-13(17)9-12)15-14-4-2-1-3-10(14)5-6-18-15;14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15,16)17;1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-4(6)3-5(2)7;;;;;/h1-28H;3*4-8,10-13H,1-3H3;1-7,9H;1,3,5-8H;8,12H,7H2,1-6H3;2*4,6H,3H2,1-2H3;;;;;/q;4*-1;-2;;;;;;;;.

What are the key properties of tris(1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline);1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;bis(4-hydroxypentan-2-one);5-hydroxy-2,2,6,6-tetramethylheptan-3-one;pentakis(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?

tris(1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline);1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;bis(4-hydroxypentan-2-one);5-hydroxy-2,2,6,6-tetramethylheptan-3-one;pentakis(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine has a molecular weight of 3123.80 g/mol, XLogP of 37.10, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris(1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline);1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-fluoro-4-[4-(trifluoromethyl)benzene-6-id-1-yl]benzene-5-ide;bis(4-hydroxypentan-2-one);5-hydroxy-2,2,6,6-tetramethylheptan-3-one;pentakis(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine is sourced from PubChem (CID 157319513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).