1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C47H54IrNO3- — CID 168852938

IUPAC1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c(-c2ccc3c(c2)oc2c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nccc23)c(C)c1.[Ir]
InChIInChI=1S/C34H30NO.C13H24O2.Ir/c1-20-15-21(2)31(22(3)16-20)24-11-12-27-28-13-14-35-32(33(28)36-30(27)19-24)25-17-23-9-7-8-10-26(23)29(18-25)34(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-16,18-19H,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyQMBJFSWMMZOIIS-DZTQYQPZSA-N
MW873.17 g/mol
LogP13.36
Rot. Bonds9

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

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 168852938) has the molecular formula C47H54IrNO3- and a molecular weight of 873.17 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID168852938
Molecular FormulaC47H54IrNO3-
Molecular Weight873.17 g/mol
Exact Mass873.37
IUPAC Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c(-c2ccc3c(c2)oc2c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nccc23)c(C)c1.[Ir]
InChIInChI=1S/C34H30NO.C13H24O2.Ir/c1-20-15-21(2)31(22(3)16-20)24-11-12-27-28-13-14-35-32(33(28)36-30(27)19-24)25-17-23-9-7-8-10-26(23)29(18-25)34(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-16,18-19H,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyQMBJFSWMMZOIIS-DZTQYQPZSA-N
XLogP13.36
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.17
LogP ≤ 513.36
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'}

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Related Compounds

[3-[7-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171745990
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[7-(3,3,3-trifluoro-2,2-dimethylpropyl)dibenzofuran-3-yl]furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660693
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6-tetramethyl-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176779859
2-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-4-methyl-1,3-thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665247
[3-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]pyridin-2-yl]-5-trimethylsilylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660672
6-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 165172737
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-oxa-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-hydroxynon-5-en-4-one;iridium
CID 171581248
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156629475
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-16,16,19,19-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15(20)-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170678556
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(4-tert-butylphenyl)-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703159
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166020500
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156667177

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 168852938) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c(-c2ccc3c(c2)oc2c(-c4[c-]c5ccccc5c(C(C)(C)C)c4)nccc23)c(C)c1.[Ir].
What is the InChIKey of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is QMBJFSWMMZOIIS-DZTQYQPZSA-N. The full InChI is InChI=1S/C34H30NO.C13H24O2.Ir/c1-20-15-21(2)31(22(3)16-20)24-11-12-27-28-13-14-35-32(33(28)36-30(27)19-24)25-17-23-9-7-8-10-26(23)29(18-25)34(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-16,18-19H,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 873.17 g/mol, XLogP of 13.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 168852938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).