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

C45H52IrNO3S- — CID 171717612

IUPAC2-(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
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1c(-c2cc3ccccc3s2)oc2ccnc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c12.[Ir]
InChIInChI=1S/C30H24NOS.C15H28O2.Ir/c1-18-27-24(32-29(18)26-17-20-10-6-8-12-25(20)33-26)13-14-31-28(27)21-15-19-9-5-7-11-22(19)23(16-21)30(2,3)4;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-14,16-17H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyQJNGJANPWZFNIE-SWPBDETKSA-N
MW879.20 g/mol
LogP13.58
Rot. Bonds9

About 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

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 (PubChem CID 171717612) has the molecular formula C45H52IrNO3S- and a molecular weight of 879.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID171717612
Molecular FormulaC45H52IrNO3S-
Molecular Weight879.20 g/mol
Exact Mass879.33
IUPAC Name2-(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
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1c(-c2cc3ccccc3s2)oc2ccnc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c12.[Ir]
InChIInChI=1S/C30H24NOS.C15H28O2.Ir/c1-18-27-24(32-29(18)26-17-20-10-6-8-12-25(20)33-26)13-14-31-28(27)21-15-19-9-5-7-11-22(19)23(16-21)30(2,3)4;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-14,16-17H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyQJNGJANPWZFNIE-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)-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-[5-(2-methylpropyl)-1-benzofuran-2-yl]furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717616
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
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
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
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
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)-2-(2-methyl-1-benzothiophen-7-yl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718695
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)-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
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 167354621

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1c(-c2cc3ccccc3s2)oc2ccnc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)c12.[Ir].
What is the InChIKey of 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?
The InChIKey is QJNGJANPWZFNIE-SWPBDETKSA-N. The full InChI is InChI=1S/C30H24NOS.C15H28O2.Ir/c1-18-27-24(32-29(18)26-17-20-10-6-8-12-25(20)33-26)13-14-31-28(27)21-15-19-9-5-7-11-22(19)23(16-21)30(2,3)4;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-14,16-17H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 171717612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).