(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,6-dimethylphenyl)-2-(2-methyl-3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium

C49H50IrNO3- — CID 172506763

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,6-dimethylphenyl)-2-(2-methyl-3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cccc(C)c1-c1ccnc(-c2[c-]ccc(-c3cccc4c3ccc3oc5ccccc5c34)c2C)c1.[Ir]
InChIInChI=1S/C36H26NO.C13H24O2.Ir/c1-22-9-6-10-23(2)35(22)25-19-20-37-32(21-25)27-13-7-12-26(24(27)3)28-14-8-15-30-29(28)17-18-34-36(30)31-11-4-5-16-33(31)38-34;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,14-21H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyQEUADYXFZMTHRJ-DZTQYQPZSA-N
MW893.16 g/mol
LogP13.73
Rot. Bonds10

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,6-dimethylphenyl)-2-(2-methyl-3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,6-dimethylphenyl)-2-(2-methyl-3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium (PubChem CID 172506763) has the molecular formula C49H50IrNO3- and a molecular weight of 893.16 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,6-dimethylphenyl)-2-(2-methyl-3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,6-dimethylphenyl)-2-(2-methyl-3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium
PubChem CID172506763
Molecular FormulaC49H50IrNO3-
Molecular Weight893.16 g/mol
Exact Mass893.34
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,6-dimethylphenyl)-2-(2-methyl-3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cccc(C)c1-c1ccnc(-c2[c-]ccc(-c3cccc4c3ccc3oc5ccccc5c34)c2C)c1.[Ir]
InChIInChI=1S/C36H26NO.C13H24O2.Ir/c1-22-9-6-10-23(2)35(22)25-19-20-37-32(21-25)27-13-7-12-26(24(27)3)28-14-8-15-30-29(28)17-18-34-36(30)31-11-4-5-16-33(31)38-34;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,14-21H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyQEUADYXFZMTHRJ-DZTQYQPZSA-N
XLogP13.73
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.16
LogP ≤ 513.73
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'}

Analyze (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,6-dimethylphenyl)-2-(2-methyl-3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium with MolForge

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Related Compounds

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-5,7-dimethylquinoline;iridium
CID 168815668
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-[1]benzofuro[2,3-c]pyridine;iridium
CID 168815380
4-(2,6-dimethylphenyl)-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine
CID 172506710
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;5-methyl-4-(3-methyl-1-benzofuran-2-yl)-2-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)pyridine
CID 165168192
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzofuran-2-id-1-yl)-6-propan-2-ylquinoline;iridium
CID 168815469
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]phenyl]germane
CID 171764463
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
CID 164815126
CID 164815126
4-tert-butyl-2-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170518831
CID 164814440
CID 164814440
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline
CID 170518826
CID 171043656
CID 171043656

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,6-dimethylphenyl)-2-(2-methyl-3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,6-dimethylphenyl)-2-(2-methyl-3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium (CID 172506763) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,6-dimethylphenyl)-2-(2-methyl-3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,6-dimethylphenyl)-2-(2-methyl-3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,6-dimethylphenyl)-2-(2-methyl-3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cccc(C)c1-c1ccnc(-c2[c-]ccc(-c3cccc4c3ccc3oc5ccccc5c34)c2C)c1.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,6-dimethylphenyl)-2-(2-methyl-3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium?
The InChIKey is QEUADYXFZMTHRJ-DZTQYQPZSA-N. The full InChI is InChI=1S/C36H26NO.C13H24O2.Ir/c1-22-9-6-10-23(2)35(22)25-19-20-37-32(21-25)27-13-7-12-26(24(27)3)28-14-8-15-30-29(28)17-18-34-36(30)31-11-4-5-16-33(31)38-34;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,14-21H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,6-dimethylphenyl)-2-(2-methyl-3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,6-dimethylphenyl)-2-(2-methyl-3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 893.16 g/mol, XLogP of 13.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(2,6-dimethylphenyl)-2-(2-methyl-3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 172506763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).