2-(3,5-ditert-butylphenyl)-6-phenylfuro[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C32H36IrNO3- — CID 155628597

IUPAC2-(3,5-ditert-butylphenyl)-6-phenylfuro[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CC(C)(C)c1cc(-c2cc3ccc(-c4[c-]cccc4)nc3o2)cc(C(C)(C)C)c1.[Ir]
InChIInChI=1S/C27H28NO.C5H8O2.Ir/c1-26(2,3)21-14-20(15-22(17-21)27(4,5)6)24-16-19-12-13-23(28-25(19)29-24)18-10-8-7-9-11-18;1-4(6)3-5(2)7;/h7-10,12-17H,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyLDGMMXAIQREQBC-LWFKIUJUSA-N
MW674.86 g/mol
LogP8.59
Rot. Bonds3

About 2-(3,5-ditert-butylphenyl)-6-phenylfuro[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(3,5-ditert-butylphenyl)-6-phenylfuro[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 155628597) has the molecular formula C32H36IrNO3- and a molecular weight of 674.86 g/mol. Its IUPAC name is 2-(3,5-ditert-butylphenyl)-6-phenylfuro[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(3,5-ditert-butylphenyl)-6-phenylfuro[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID155628597
Molecular FormulaC32H36IrNO3-
Molecular Weight674.86 g/mol
Exact Mass675.23
IUPAC Name2-(3,5-ditert-butylphenyl)-6-phenylfuro[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CC(C)(C)c1cc(-c2cc3ccc(-c4[c-]cccc4)nc3o2)cc(C(C)(C)C)c1.[Ir]
InChIInChI=1S/C27H28NO.C5H8O2.Ir/c1-26(2,3)21-14-20(15-22(17-21)27(4,5)6)24-16-19-12-13-23(28-25(19)29-24)18-10-8-7-9-11-18;1-4(6)3-5(2)7;/h7-10,12-17H,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyLDGMMXAIQREQBC-LWFKIUJUSA-N
XLogP8.59
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.86
LogP ≤ 58.59
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'}

Analyze 2-(3,5-ditert-butylphenyl)-6-phenylfuro[2,3-b]pyridine;(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

(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine
CID 153474938
2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-(4-methylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[2,3-b]pyridine;2-phenyl-6-(3-phenylbenzene-6-id-1-yl)furo[2,3-b]pyridine
CID 158500559
6-(3,5-dimethylbenzene-6-id-1-yl)-2-(3,5-dimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628524
2-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626361
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine
CID 155629104
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylselenopheno[3,2-b]pyridine
CID 166039650
2-(3,5-ditert-butylphenyl)-6-phenylthieno[3,2-c]pyridine;2-[2,6-di(propan-2-yl)phenyl]-6-phenylthieno[3,2-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium);6-phenyl-2-(4-propan-2-ylphenyl)thieno[3,2-c]pyridine
CID 158017498
(Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine
CID 155629226
5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-phenylfuro[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626772
5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)
CID 160519862
8-[2-(3,5-ditert-butylphenyl)furo[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626342
2-(2,6-dimethylphenyl)-5-phenylfuro[3,2-b]pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-methylphenyl)-5-phenylfuro[3,2-b]pyridine;2-phenyl-5-phenylfuro[3,2-b]pyridine;5-phenyl-2-(2,4,6-trimethylphenyl)furo[3,2-b]pyridine
CID 159663454

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butylphenyl)-6-phenylfuro[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(3,5-ditert-butylphenyl)-6-phenylfuro[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 155628597) is 2-(3,5-ditert-butylphenyl)-6-phenylfuro[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(3,5-ditert-butylphenyl)-6-phenylfuro[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(3,5-ditert-butylphenyl)-6-phenylfuro[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CC(C)(C)c1cc(-c2cc3ccc(-c4[c-]cccc4)nc3o2)cc(C(C)(C)C)c1.[Ir].
What is the InChIKey of 2-(3,5-ditert-butylphenyl)-6-phenylfuro[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is LDGMMXAIQREQBC-LWFKIUJUSA-N. The full InChI is InChI=1S/C27H28NO.C5H8O2.Ir/c1-26(2,3)21-14-20(15-22(17-21)27(4,5)6)24-16-19-12-13-23(28-25(19)29-24)18-10-8-7-9-11-18;1-4(6)3-5(2)7;/h7-10,12-17H,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-(3,5-ditert-butylphenyl)-6-phenylfuro[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-(3,5-ditert-butylphenyl)-6-phenylfuro[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 674.86 g/mol, XLogP of 8.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butylphenyl)-6-phenylfuro[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 155628597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).