(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

C44H44IrNO4- — CID 165168192

IUPAC(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cnc(-c2[c-]c3ccccc3c3c2oc2ccccc23)cc1-c1oc2ccccc2c1C.[Ir]
InChIInChI=1S/C31H20NO2.C13H24O2.Ir/c1-18-17-32-26(16-24(18)30-19(2)21-10-5-7-13-27(21)33-30)25-15-20-9-3-4-11-22(20)29-23-12-6-8-14-28(23)34-31(25)29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-14,16-17H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyLMIKNKGJJVLVBT-DZTQYQPZSA-N
MW843.06 g/mol
LogP12.50
Rot. Bonds9

About (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

(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 (PubChem CID 165168192) has the molecular formula C44H44IrNO4- and a molecular weight of 843.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165168192
Molecular FormulaC44H44IrNO4-
Molecular Weight843.06 g/mol
Exact Mass843.29
IUPAC Name(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cnc(-c2[c-]c3ccccc3c3c2oc2ccccc23)cc1-c1oc2ccccc2c1C.[Ir]
InChIInChI=1S/C31H20NO2.C13H24O2.Ir/c1-18-17-32-26(16-24(18)30-19(2)21-10-5-7-13-27(21)33-30)25-15-20-9-3-4-11-22(20)29-23-12-6-8-14-28(23)34-31(25)29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-14,16-17H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyLMIKNKGJJVLVBT-DZTQYQPZSA-N
XLogP12.50
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.06
LogP ≤ 512.50
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

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-fluoro-6-[3-(3-methyl-1-benzofuran-2-yl)benzene-6-id-1-yl]-5H-naphtho[2,1-b][1]benzofuran-5-ide;iridium
CID 171423694
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423638
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-phenylfuro[2,3-c]pyridine;iridium
CID 155626200
8-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,16-dioxa-7-azatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),4,7,10,12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172520302
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[6-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]silane
CID 177122616
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methyl-3H-[1]benzofuro[3,2-b]pyridin-1-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170517259
(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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-[5-fluoro-2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]phenyl]-trimethylgermane;iridium
CID 171764490
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
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3-oxapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168811646
(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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-(5H-naphtho[1,2-b][1]benzothiol-5-id-6-yl)-1,3-benzoxazole
CID 176584116

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cnc(-c2[c-]c3ccccc3c3c2oc2ccccc23)cc1-c1oc2ccccc2c1C.[Ir].
What is the InChIKey of (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?
The InChIKey is LMIKNKGJJVLVBT-DZTQYQPZSA-N. The full InChI is InChI=1S/C31H20NO2.C13H24O2.Ir/c1-18-17-32-26(16-24(18)30-19(2)21-10-5-7-13-27(21)33-30)25-15-20-9-3-4-11-22(20)29-23-12-6-8-14-28(23)34-31(25)29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-14,16-17H,1-2H3;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;iridium;5-methyl-4-(3-methyl-1-benzofuran-2-yl)-2-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)pyridine?
(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 has a molecular weight of 843.06 g/mol, XLogP of 12.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165168192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).