(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium

C44H47F3IrNO3S- — CID 165168085

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium
SMILESCC(C)(C)Cc1ccc(-c2cc(-c3[c-]c4oc5ccccc5c4c4ccccc34)ncc2C(F)(F)F)s1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C31H23F3NOS.C13H24O2.Ir/c1-30(2,3)16-18-12-13-28(37-18)23-14-25(35-17-24(23)31(32,33)34)22-15-27-29(20-9-5-4-8-19(20)22)21-10-6-7-11-26(21)36-27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-14,17H,16H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyKVWDZPPVVRHOGV-DZTQYQPZSA-N
MW919.14 g/mol
LogP13.80
Rot. Bonds10

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium (PubChem CID 165168085) has the molecular formula C44H47F3IrNO3S- and a molecular weight of 919.14 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium
PubChem CID165168085
Molecular FormulaC44H47F3IrNO3S-
Molecular Weight919.14 g/mol
Exact Mass919.29
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium
SMILESCC(C)(C)Cc1ccc(-c2cc(-c3[c-]c4oc5ccccc5c4c4ccccc34)ncc2C(F)(F)F)s1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C31H23F3NOS.C13H24O2.Ir/c1-30(2,3)16-18-12-13-28(37-18)23-14-25(35-17-24(23)31(32,33)34)22-15-27-29(20-9-5-4-8-19(20)22)21-10-6-7-11-26(21)36-27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-14,17H,16H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyKVWDZPPVVRHOGV-DZTQYQPZSA-N
XLogP13.80
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.14
LogP ≤ 513.80
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium (CID 165168085) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium is CC(C)(C)Cc1ccc(-c2cc(-c3[c-]c4oc5ccccc5c4c4ccccc34)ncc2C(F)(F)F)s1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium?
The InChIKey is KVWDZPPVVRHOGV-DZTQYQPZSA-N. The full InChI is InChI=1S/C31H23F3NOS.C13H24O2.Ir/c1-30(2,3)16-18-12-13-28(37-18)23-14-25(35-17-24(23)31(32,33)34)22-15-27-29(20-9-5-4-8-19(20)22)21-10-6-7-11-26(21)36-27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-14,17H,16H2,1-3H3;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-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium has a molecular weight of 919.14 g/mol, XLogP of 13.80, 10 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;4-[5-(2,2-dimethylpropyl)thiophen-2-yl]-2-(6H-naphtho[2,1-b][1]benzofuran-6-id-5-yl)-5-(trifluoromethyl)pyridine;iridium is sourced from PubChem (CID 165168085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).