7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C42H52IrNO2S- — CID 164702989

IUPAC7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1sc2c(-c3[c-]c4cc5ccccc5cc4c(C(C)(C)C)c3)nccc2c1C.[Ir]
InChIInChI=1S/C27H24NS.C15H28O2.Ir/c1-16-17(2)29-26-22(16)10-11-28-25(26)21-13-20-12-18-8-6-7-9-19(18)14-23(20)24(15-21)27(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-12,14-15H,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyXUHXJTZNUGKVHS-SWPBDETKSA-N
MW827.17 g/mol
LogP12.63
Rot. Bonds8

About 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 164702989) has the molecular formula C42H52IrNO2S- and a molecular weight of 827.17 g/mol. Its IUPAC name is 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID164702989
Molecular FormulaC42H52IrNO2S-
Molecular Weight827.17 g/mol
Exact Mass827.34
IUPAC Name7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1sc2c(-c3[c-]c4cc5ccccc5cc4c(C(C)(C)C)c3)nccc2c1C.[Ir]
InChIInChI=1S/C27H24NS.C15H28O2.Ir/c1-16-17(2)29-26-22(16)10-11-28-25(26)21-13-20-12-18-8-6-7-9-19(18)14-23(20)24(15-21)27(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-12,14-15H,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyXUHXJTZNUGKVHS-SWPBDETKSA-N
XLogP12.63
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.17
LogP ≤ 512.63
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_2', 'substructure': 'N/A'}

Analyze 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium with MolForge

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Related Compounds

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzofuran-7-yl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718023
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-pyridin-4-ylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581582
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzofuran-6-yl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717962
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599516
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 165172778
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599323
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581677
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581433
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzothiophen-6-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718192
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2,3-dimethyl-1-benzothiophen-5-yl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718035
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzothiophen-3-yl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717844
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-thia-4,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581657

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 164702989) is 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1sc2c(-c3[c-]c4cc5ccccc5cc4c(C(C)(C)C)c3)nccc2c1C.[Ir].
What is the InChIKey of 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is XUHXJTZNUGKVHS-SWPBDETKSA-N. The full InChI is InChI=1S/C27H24NS.C15H28O2.Ir/c1-16-17(2)29-26-22(16)10-11-28-25(26)21-13-20-12-18-8-6-7-9-19(18)14-23(20)24(15-21)27(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-12,14-15H,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 827.17 g/mol, XLogP of 12.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 164702989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).