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

C44H55IrN2O3- — CID 171742167

IUPAC4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]-2-(2-methylpropyl)furo[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.[CH2-][n+]1ccc(-c2cncc3oc(CC(C)C)cc23)cc1-c1[c-]c2ccccc2c(C(C)(C)C)c1.[Ir]
InChIInChI=1S/C31H31N2O.C13H24O2.Ir/c1-20(2)13-24-17-26-27(18-32-19-30(26)34-24)22-11-12-33(6)29(16-22)23-14-21-9-7-8-10-25(21)28(15-23)31(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-12,15-20H,6,13H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyFHXREODUGBLLFP-DZTQYQPZSA-N
MW852.15 g/mol
LogP11.41
Rot. Bonds11

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

4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]-2-(2-methylpropyl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 171742167) has the molecular formula C44H55IrN2O3- and a molecular weight of 852.15 g/mol. Its IUPAC name is 4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]-2-(2-methylpropyl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]-2-(2-methylpropyl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID171742167
Molecular FormulaC44H55IrN2O3-
Molecular Weight852.15 g/mol
Exact Mass852.38
IUPAC Name4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]-2-(2-methylpropyl)furo[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.[CH2-][n+]1ccc(-c2cncc3oc(CC(C)C)cc23)cc1-c1[c-]c2ccccc2c(C(C)(C)C)c1.[Ir]
InChIInChI=1S/C31H31N2O.C13H24O2.Ir/c1-20(2)13-24-17-26-27(18-32-19-30(26)34-24)22-11-12-33(6)29(16-22)23-14-21-9-7-8-10-25(21)28(15-23)31(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-12,15-20H,6,13H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyFHXREODUGBLLFP-DZTQYQPZSA-N
XLogP11.41
TPSA67.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.15
LogP ≤ 511.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171742369
6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]thieno[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171742293
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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171741375
4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171741948
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
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
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170545617
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-benzothiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 169044107
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
7-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-4-(2-methylpropyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171741229
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]-2-(2-methylpropyl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]-2-(2-methylpropyl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 171742167) is 4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]-2-(2-methylpropyl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]-2-(2-methylpropyl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]-2-(2-methylpropyl)furo[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.[CH2-][n+]1ccc(-c2cncc3oc(CC(C)C)cc23)cc1-c1[c-]c2ccccc2c(C(C)(C)C)c1.[Ir].
What is the InChIKey of 4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]-2-(2-methylpropyl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is FHXREODUGBLLFP-DZTQYQPZSA-N. The full InChI is InChI=1S/C31H31N2O.C13H24O2.Ir/c1-20(2)13-24-17-26-27(18-32-19-30(26)34-24)22-11-12-33(6)29(16-22)23-14-21-9-7-8-10-25(21)28(15-23)31(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-12,15-20H,6,13H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]-2-(2-methylpropyl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]-2-(2-methylpropyl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 852.15 g/mol, XLogP of 11.41, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]-2-(2-methylpropyl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 171742167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).