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

C45H52IrNO3S- — CID 171718521

IUPAC4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2-methyl-1-benzofuran-5-yl)thieno[3,2-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.Cc1cc2cc(-c3cc4c(-c5[c-]c6ccccc6c(C(C)(C)C)c5)nccc4s3)ccc2o1.[Ir]
InChIInChI=1S/C30H24NOS.C15H28O2.Ir/c1-18-13-21-15-20(9-10-26(21)32-18)28-17-24-27(33-28)11-12-31-29(24)22-14-19-7-5-6-8-23(19)25(16-22)30(2,3)4;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-13,15-17H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyVXFOEFMKMXSWFQ-SWPBDETKSA-N
MW879.20 g/mol
LogP13.58
Rot. Bonds9

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

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2-methyl-1-benzofuran-5-yl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 171718521) has the molecular formula C45H52IrNO3S- and a molecular weight of 879.20 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2-methyl-1-benzofuran-5-yl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2-methyl-1-benzofuran-5-yl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID171718521
Molecular FormulaC45H52IrNO3S-
Molecular Weight879.20 g/mol
Exact Mass879.33
IUPAC Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2-methyl-1-benzofuran-5-yl)thieno[3,2-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.Cc1cc2cc(-c3cc4c(-c5[c-]c6ccccc6c(C(C)(C)C)c5)nccc4s3)ccc2o1.[Ir]
InChIInChI=1S/C30H24NOS.C15H28O2.Ir/c1-18-13-21-15-20(9-10-26(21)32-18)28-17-24-27(33-28)11-12-31-29(24)22-14-19-7-5-6-8-23(19)25(16-22)30(2,3)4;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-13,15-17H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyVXFOEFMKMXSWFQ-SWPBDETKSA-N
XLogP13.58
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.20
LogP ≤ 513.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3-methyl-1-benzofuran-6-yl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718447
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
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-methyl-3-(2-methylpropyl)-1-benzofuran-7-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718158
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-thieno[3,2-c]pyridin-6-ylthieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718297
2-(1-benzothiophen-2-yl)-4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717612
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzothiophen-3-yl)furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718148
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
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718154
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)-2-(3-methyl-1-benzofuran-5-yl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717830
2-(1-benzofuran-3-yl)-7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718216
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzothiophen-4-yl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718098

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2-methyl-1-benzofuran-5-yl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2-methyl-1-benzofuran-5-yl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 171718521) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2-methyl-1-benzofuran-5-yl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2-methyl-1-benzofuran-5-yl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2-methyl-1-benzofuran-5-yl)thieno[3,2-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.Cc1cc2cc(-c3cc4c(-c5[c-]c6ccccc6c(C(C)(C)C)c5)nccc4s3)ccc2o1.[Ir].
What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2-methyl-1-benzofuran-5-yl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is VXFOEFMKMXSWFQ-SWPBDETKSA-N. The full InChI is InChI=1S/C30H24NOS.C15H28O2.Ir/c1-18-13-21-15-20(9-10-26(21)32-18)28-17-24-27(33-28)11-12-31-29(24)22-14-19-7-5-6-8-23(19)25(16-22)30(2,3)4;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-13,15-17H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2-methyl-1-benzofuran-5-yl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2-methyl-1-benzofuran-5-yl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 879.20 g/mol, XLogP of 13.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2-methyl-1-benzofuran-5-yl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 171718521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).