benzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium

C47H46IrN2O2-2 — CID 164733704

IUPACbenzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CC(C)(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.Cc1[c-]ccc(C)c1.[Ir].c1ccc2c(c1)ccc1cnccc12
InChIInChI=1S/C21H20N.C13H9N.C8H9.C5H8O2.Ir/c1-21(2,3)19-12-13-20(22-15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-2-4-12-10(3-1)5-6-11-9-14-8-7-13(11)12;1-7-4-3-5-8(2)6-7;1-4(6)3-5(2)7;/h4-10,12-15H,1-3H3;1-9H;3-4,6H,1-2H3;3,6H,1-2H3;/q-1;;-1;;/b;;;4-3-;
InChIKeyVGQJTWBBHXAGEJ-YOLRLSNNSA-N
MW863.11 g/mol
LogP12.04
Rot. Bonds3

About benzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium

benzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 164733704) has the molecular formula C47H46IrN2O2-2 and a molecular weight of 863.11 g/mol. Its IUPAC name is benzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Namebenzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID164733704
Molecular FormulaC47H46IrN2O2-2
Molecular Weight863.11 g/mol
Exact Mass863.32
IUPAC Namebenzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CC(C)(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.Cc1[c-]ccc(C)c1.[Ir].c1ccc2c(c1)ccc1cnccc12
InChIInChI=1S/C21H20N.C13H9N.C8H9.C5H8O2.Ir/c1-21(2,3)19-12-13-20(22-15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-2-4-12-10(3-1)5-6-11-9-14-8-7-13(11)12;1-7-4-3-5-8(2)6-7;1-4(6)3-5(2)7;/h4-10,12-15H,1-3H3;1-9H;3-4,6H,1-2H3;3,6H,1-2H3;/q-1;;-1;;/b;;;4-3-;
InChIKeyVGQJTWBBHXAGEJ-YOLRLSNNSA-N
XLogP12.04
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.11
LogP ≤ 512.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)
CID 160519862
(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-b]pyridine
CID 155628758
10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline
CID 160647236
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 58239768
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-methylphenyl)-5-(3-phenylbenzene-6-id-1-yl)furo[2,3-c]pyridine
CID 155626083
10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline
CID 161247551
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine
CID 155628834
2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine
CID 161144340
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
4-(3,5-dimethylbenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 168745231
5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(5-tert-butyl-2-phenylpyridine);2-(3H-dibenzofuran-3-id-2-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methyl-4-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);bis(4-hydroxypent-3-en-2-one);octakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-(4-methylphenyl)-2-phenylpyridine;bis(5-methyl-2-phenylpyridine)
CID 158100102
2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626171

Frequently Asked Questions

What is the IUPAC name of benzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of benzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 164733704) is benzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for benzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for benzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CC(C)(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.Cc1[c-]ccc(C)c1.[Ir].c1ccc2c(c1)ccc1cnccc12.
What is the InChIKey of benzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is VGQJTWBBHXAGEJ-YOLRLSNNSA-N. The full InChI is InChI=1S/C21H20N.C13H9N.C8H9.C5H8O2.Ir/c1-21(2,3)19-12-13-20(22-15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;1-2-4-12-10(3-1)5-6-11-9-14-8-7-13(11)12;1-7-4-3-5-8(2)6-7;1-4(6)3-5(2)7;/h4-10,12-15H,1-3H3;1-9H;3-4,6H,1-2H3;3,6H,1-2H3;/q-1;;-1;;/b;;;4-3-;.
What are the key properties of benzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?
benzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 863.11 g/mol, XLogP of 12.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 164733704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).