6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)selenopheno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)selenopheno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)

C61H55FIr2N2O5Se2-2 — CID 160853543

IUPAC6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)selenopheno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)selenopheno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2cc3[se]c(-c4ccc(F)cc4)cc3cn2)cc(C(C)(C)C)c1.Cc1cccc(C)c1-c1cc2cnc(-c3[c-]ccc4c3oc3ccccc34)cc2[se]1.[Ir].[Ir]
InChIInChI=1S/C27H18NOSe.C24H21FNSe.2C5H8O2.2Ir/c1-16-7-5-8-17(2)26(16)25-13-18-15-28-22(14-24(18)30-25)21-11-6-10-20-19-9-3-4-12-23(19)29-27(20)21;1-15-9-17(11-19(10-15)24(2,3)4)21-13-23-18(14-26-21)12-22(27-23)16-5-7-20(25)8-6-16;2*1-4(6)3-5(2)7;;/h3-10,12-15H,1-2H3;5-8,10-14H,1-4H3;2*3,6H,1-2H3;;/q2*-1;;;;
InChIKeyLZGSXKNNRPAYST-UHFFFAOYSA-N
MW1457.47 g/mol
LogP15.18
Rot. Bonds6

About 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)selenopheno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)selenopheno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)

6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)selenopheno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)selenopheno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium) (PubChem CID 160853543) has the molecular formula C61H55FIr2N2O5Se2-2 and a molecular weight of 1457.47 g/mol. Its IUPAC name is 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)selenopheno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)selenopheno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium).

Molecular Properties

Compound Name6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)selenopheno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)selenopheno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)
PubChem CID160853543
Molecular FormulaC61H55FIr2N2O5Se2-2
Molecular Weight1457.47 g/mol
Exact Mass1460.17
IUPAC Name6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)selenopheno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)selenopheno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2cc3[se]c(-c4ccc(F)cc4)cc3cn2)cc(C(C)(C)C)c1.Cc1cccc(C)c1-c1cc2cnc(-c3[c-]ccc4c3oc3ccccc34)cc2[se]1.[Ir].[Ir]
InChIInChI=1S/C27H18NOSe.C24H21FNSe.2C5H8O2.2Ir/c1-16-7-5-8-17(2)26(16)25-13-18-15-28-22(14-24(18)30-25)21-11-6-10-20-19-9-3-4-12-23(19)29-27(20)21;1-15-9-17(11-19(10-15)24(2,3)4)21-13-23-18(14-26-21)12-22(27-23)16-5-7-20(25)8-6-16;2*1-4(6)3-5(2)7;;/h3-10,12-15H,1-2H3;5-8,10-14H,1-4H3;2*3,6H,1-2H3;;/q2*-1;;;;
InChIKeyLZGSXKNNRPAYST-UHFFFAOYSA-N
XLogP15.18
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001457.47
LogP ≤ 515.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)selenopheno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)selenopheno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium) with MolForge

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Related Compounds

5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)selenopheno[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628530
2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3H-dibenzofuran-3-id-4-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626295
5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)furo[2,3-c]pyridine;8-[2-(2,6-dimethylphenyl)furo[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-methyl-8-(2-phenylfuro[2,3-c]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 159604453
6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)furo[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626096
5-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)thieno[2,3-c]pyridine;5-(3H-dibenzofuran-3-id-4-yl)-2-phenylthieno[2,3-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)
CID 161388618
5-(3H-dibenzofuran-3-id-4-yl)-2-[4-(2,6-dimethylphenyl)phenyl]furo[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155629230
5-(3H-dibenzofuran-3-id-4-yl)-2,3-diphenylfuro[2,3-c]pyridine;5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)furo[2,3-c]pyridine;5-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2-phenylfuro[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
CID 161321655
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
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
8-[2-[4-(2,6-dimethylphenyl)phenyl]furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626077
2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626401
bis(2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine);2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-4-methylquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);tris(5-methyl-2-phenylpyridine)
CID 160713127

Frequently Asked Questions

What is the IUPAC name of 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)selenopheno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)selenopheno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)?
The IUPAC name of 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)selenopheno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)selenopheno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium) (CID 160853543) is 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)selenopheno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)selenopheno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium).
What is the SMILES notation for 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)selenopheno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)selenopheno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)?
The canonical SMILES for 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)selenopheno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)selenopheno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2cc3[se]c(-c4ccc(F)cc4)cc3cn2)cc(C(C)(C)C)c1.Cc1cccc(C)c1-c1cc2cnc(-c3[c-]ccc4c3oc3ccccc34)cc2[se]1.[Ir].[Ir].
What is the InChIKey of 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)selenopheno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)selenopheno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)?
The InChIKey is LZGSXKNNRPAYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18NOSe.C24H21FNSe.2C5H8O2.2Ir/c1-16-7-5-8-17(2)26(16)25-13-18-15-28-22(14-24(18)30-25)21-11-6-10-20-19-9-3-4-12-23(19)29-27(20)21;1-15-9-17(11-19(10-15)24(2,3)4)21-13-23-18(14-26-21)12-22(27-23)16-5-7-20(25)8-6-16;2*1-4(6)3-5(2)7;;/h3-10,12-15H,1-2H3;5-8,10-14H,1-4H3;2*3,6H,1-2H3;;/q2*-1;;;;.
What are the key properties of 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)selenopheno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)selenopheno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)?
6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)selenopheno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)selenopheno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium) has a molecular weight of 1457.47 g/mol, XLogP of 15.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)selenopheno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)selenopheno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium) is sourced from PubChem (CID 160853543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).