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

C89H94Ir3N3O6S3-3 — CID 158017498

IUPAC2-(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
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2cc3cnc(-c4[c-]cccc4)cc3s2)cc(C(C)(C)C)c1.CC(C)c1ccc(-c2cc3cnc(-c4[c-]cccc4)cc3s2)cc1.CC(C)c1cccc(C(C)C)c1-c1cc2cnc(-c3[c-]cccc3)cc2s1.[Ir].[Ir].[Ir]
InChIInChI=1S/C27H28NS.C25H24NS.C22H18NS.3C5H8O2.3Ir/c1-26(2,3)21-12-19(13-22(15-21)27(4,5)6)24-14-20-17-28-23(16-25(20)29-24)18-10-8-7-9-11-18;1-16(2)20-11-8-12-21(17(3)4)25(20)24-13-19-15-26-22(14-23(19)27-24)18-9-6-5-7-10-18;1-15(2)16-8-10-18(11-9-16)21-12-19-14-23-20(13-22(19)24-21)17-6-4-3-5-7-17;3*1-4(6)3-5(2)7;;;/h7-10,12-17H,1-6H3;5-9,11-17H,1-4H3;3-6,8-15H,1-2H3;3*3,6H,1-2H3;;;/q3*-1;;;;;;
InChIKeyZLGGJOADGGABJH-UHFFFAOYSA-N
MW1974.60 g/mol
LogP25.36
Rot. Bonds12

About 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

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 (PubChem CID 158017498) has the molecular formula C89H94Ir3N3O6S3-3 and a molecular weight of 1974.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID158017498
Molecular FormulaC89H94Ir3N3O6S3-3
Molecular Weight1974.60 g/mol
Exact Mass1975.52
IUPAC Name2-(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
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2cc3cnc(-c4[c-]cccc4)cc3s2)cc(C(C)(C)C)c1.CC(C)c1ccc(-c2cc3cnc(-c4[c-]cccc4)cc3s2)cc1.CC(C)c1cccc(C(C)C)c1-c1cc2cnc(-c3[c-]cccc3)cc2s1.[Ir].[Ir].[Ir]
InChIInChI=1S/C27H28NS.C25H24NS.C22H18NS.3C5H8O2.3Ir/c1-26(2,3)21-12-19(13-22(15-21)27(4,5)6)24-14-20-17-28-23(16-25(20)29-24)18-10-8-7-9-11-18;1-16(2)20-11-8-12-21(17(3)4)25(20)24-13-19-15-26-22(14-23(19)27-24)18-9-6-5-7-10-18;1-15(2)16-8-10-18(11-9-16)21-12-19-14-23-20(13-22(19)24-21)17-6-4-3-5-7-17;3*1-4(6)3-5(2)7;;;/h7-10,12-17H,1-6H3;5-9,11-17H,1-4H3;3-6,8-15H,1-2H3;3*3,6H,1-2H3;;;/q3*-1;;;;;;
InChIKeyZLGGJOADGGABJH-UHFFFAOYSA-N
XLogP25.36
TPSA150.57 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001974.60
LogP ≤ 525.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-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 with MolForge

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Related Compounds

2-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626361
2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626403
4-hydroxypent-3-en-2-one;tris(iridium);2-phenyl-5-phenylselenopheno[2,3-c]pyridine;bis(2-phenyl-6-phenylthieno[3,2-c]pyridine);trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 160973897
5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626247
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine
CID 155629104
2-(3,5-ditert-butylphenyl)-5-(3,5-dimethylbenzene-6-id-1-yl)furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-[2,6-di(propan-2-yl)phenyl]furo[2,3-c]pyridine;5-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-propan-2-ylphenyl)furo[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
CID 161174618
2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626488
5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626712
2-(3,5-ditert-butylphenyl)-6-phenylfuro[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628597
2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3,5-dimethylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626739
6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626669
5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626841

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2cc3cnc(-c4[c-]cccc4)cc3s2)cc(C(C)(C)C)c1.CC(C)c1ccc(-c2cc3cnc(-c4[c-]cccc4)cc3s2)cc1.CC(C)c1cccc(C(C)C)c1-c1cc2cnc(-c3[c-]cccc3)cc2s1.[Ir].[Ir].[Ir].
What is the InChIKey of 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?
The InChIKey is ZLGGJOADGGABJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28NS.C25H24NS.C22H18NS.3C5H8O2.3Ir/c1-26(2,3)21-12-19(13-22(15-21)27(4,5)6)24-14-20-17-28-23(16-25(20)29-24)18-10-8-7-9-11-18;1-16(2)20-11-8-12-21(17(3)4)25(20)24-13-19-15-26-22(14-23(19)27-24)18-9-6-5-7-10-18;1-15(2)16-8-10-18(11-9-16)21-12-19-14-23-20(13-22(19)24-21)17-6-4-3-5-7-17;3*1-4(6)3-5(2)7;;;/h7-10,12-17H,1-6H3;5-9,11-17H,1-4H3;3-6,8-15H,1-2H3;3*3,6H,1-2H3;;;/q3*-1;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1974.60 g/mol, XLogP of 25.36, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158017498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).