6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C43H53IrN2O3- — CID 171741644

IUPAC6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)Cc1cc2ccc(-c3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c3)nc2o1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C30H29N2O.C13H24O2.Ir/c1-19(2)14-24-16-22-10-11-27(32-29(22)33-24)21-12-13-31-28(18-21)23-15-20-8-6-7-9-25(20)26(17-23)30(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-13,16-19H,14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyVMMZWQYFFBSOQH-DZTQYQPZSA-N
MW838.12 g/mol
LogP11.87
Rot. Bonds11

About 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 171741644) has the molecular formula C43H53IrN2O3- and a molecular weight of 838.12 g/mol. Its IUPAC name is 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID171741644
Molecular FormulaC43H53IrN2O3-
Molecular Weight838.12 g/mol
Exact Mass838.37
IUPAC Name6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)Cc1cc2ccc(-c3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c3)nc2o1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C30H29N2O.C13H24O2.Ir/c1-19(2)14-24-16-22-10-11-27(32-29(22)33-24)21-12-13-31-28(18-21)23-15-20-8-6-7-9-25(20)26(17-23)30(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-13,16-19H,14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyVMMZWQYFFBSOQH-DZTQYQPZSA-N
XLogP11.87
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.12
LogP ≤ 511.87
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

5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(2-methylpropyl)furo[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171742026
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171741958
4-(1-benzofuran-2-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164729408
7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(2-methylpropyl)furo[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171742262
5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(2-methylpropyl)thieno[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171742086
4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(2-methylpropyl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171741433
4-(1-benzothiophen-2-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164729402
4-(1-benzofuran-7-yl)-2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171741277
6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]-2-(2-methylpropyl)furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171742138
3-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-7-(2-methylpropyl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171742033
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]phenyl]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665514
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-phenanthren-2-ylpyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170520922

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 171741644) is 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)Cc1cc2ccc(-c3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c3)nc2o1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is VMMZWQYFFBSOQH-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H29N2O.C13H24O2.Ir/c1-19(2)14-24-16-22-10-11-27(32-29(22)33-24)21-12-13-31-28(18-21)23-15-20-8-6-7-9-25(20)26(17-23)30(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-13,16-19H,14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 838.12 g/mol, XLogP of 11.87, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 171741644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).