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;4-hydroxypentan-2-one;5-hydroxy-2,2,6,6-tetramethylheptan-3-one;tris(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine

C101H92F6Ir3N4O4-4 — CID 158224871

IUPAC1-(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;4-hydroxypentan-2-one;5-hydroxy-2,2,6,6-tetramethylheptan-3-one;tris(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
SMILESCC(=O)CC(C)O.CC(C)(C)C(=O)CC(O)C(C)(C)C.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].c1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C38H28N2.C19H18N.C15H8F2N.C13H6F4.C11H22O2.C5H10O2.3Ir/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;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;1-4(6)3-5(2)7;;;/h1-28H;4-8,10-13H,1-3H3;1-7,9H;1,3,5-8H;8,12H,7H2,1-6H3;4,6H,3H2,1-2H3;;;/q;2*-1;-2;;;;;
InChIKeyHTAPUHSTJPVRIU-UHFFFAOYSA-N
MW2116.51 g/mol
LogP26.76
Rot. Bonds13

About 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;4-hydroxypentan-2-one;5-hydroxy-2,2,6,6-tetramethylheptan-3-one;tris(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine

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;4-hydroxypentan-2-one;5-hydroxy-2,2,6,6-tetramethylheptan-3-one;tris(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine (PubChem CID 158224871) has the molecular formula C101H92F6Ir3N4O4-4 and a molecular weight of 2116.51 g/mol. Its IUPAC name is 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;4-hydroxypentan-2-one;5-hydroxy-2,2,6,6-tetramethylheptan-3-one;tris(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine.

Molecular Properties

Compound Name1-(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;4-hydroxypentan-2-one;5-hydroxy-2,2,6,6-tetramethylheptan-3-one;tris(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
PubChem CID158224871
Molecular FormulaC101H92F6Ir3N4O4-4
Molecular Weight2116.51 g/mol
Exact Mass2117.59
IUPAC Name1-(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;4-hydroxypentan-2-one;5-hydroxy-2,2,6,6-tetramethylheptan-3-one;tris(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
SMILESCC(=O)CC(C)O.CC(C)(C)C(=O)CC(O)C(C)(C)C.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].c1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C38H28N2.C19H18N.C15H8F2N.C13H6F4.C11H22O2.C5H10O2.3Ir/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;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;1-4(6)3-5(2)7;;;/h1-28H;4-8,10-13H,1-3H3;1-7,9H;1,3,5-8H;8,12H,7H2,1-6H3;4,6H,3H2,1-2H3;;;/q;2*-1;-2;;;;;
InChIKeyHTAPUHSTJPVRIU-UHFFFAOYSA-N
XLogP26.76
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002116.51
LogP ≤ 526.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 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;4-hydroxypentan-2-one;5-hydroxy-2,2,6,6-tetramethylheptan-3-one;tris(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?
The IUPAC name of 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;4-hydroxypentan-2-one;5-hydroxy-2,2,6,6-tetramethylheptan-3-one;tris(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine (CID 158224871) is 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;4-hydroxypentan-2-one;5-hydroxy-2,2,6,6-tetramethylheptan-3-one;tris(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine.
What is the SMILES notation for 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;4-hydroxypentan-2-one;5-hydroxy-2,2,6,6-tetramethylheptan-3-one;tris(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?
The canonical SMILES for 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;4-hydroxypentan-2-one;5-hydroxy-2,2,6,6-tetramethylheptan-3-one;tris(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine is CC(=O)CC(C)O.CC(C)(C)C(=O)CC(O)C(C)(C)C.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].c1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 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;4-hydroxypentan-2-one;5-hydroxy-2,2,6,6-tetramethylheptan-3-one;tris(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?
The InChIKey is HTAPUHSTJPVRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2.C19H18N.C15H8F2N.C13H6F4.C11H22O2.C5H10O2.3Ir/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;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;1-4(6)3-5(2)7;;;/h1-28H;4-8,10-13H,1-3H3;1-7,9H;1,3,5-8H;8,12H,7H2,1-6H3;4,6H,3H2,1-2H3;;;/q;2*-1;-2;;;;;.
What are the key properties of 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;4-hydroxypentan-2-one;5-hydroxy-2,2,6,6-tetramethylheptan-3-one;tris(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?
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;4-hydroxypentan-2-one;5-hydroxy-2,2,6,6-tetramethylheptan-3-one;tris(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine has a molecular weight of 2116.51 g/mol, XLogP of 26.76, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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;4-hydroxypentan-2-one;5-hydroxy-2,2,6,6-tetramethylheptan-3-one;tris(iridium);9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine is sourced from PubChem (CID 158224871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).