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

C46H59IrN2O3- — CID 171741375

IUPAC6-[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
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[CH2-][n+]1ccc(-c2cc3oc(CC(C)C)cc3cn2)cc1-c1[c-]c2ccccc2c(C(C)(C)C)c1.[Ir]
InChIInChI=1S/C31H31N2O.C15H28O2.Ir/c1-20(2)13-25-15-24-19-32-28(18-30(24)34-25)22-11-12-33(6)29(17-22)23-14-21-9-7-8-10-26(21)27(16-23)31(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-12,15-20H,6,13H2,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyWOPPAMJTJYVBKB-SWPBDETKSA-N
MW880.21 g/mol
LogP12.19
Rot. Bonds11

About 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

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 (PubChem CID 171741375) has the molecular formula C46H59IrN2O3- and a molecular weight of 880.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID171741375
Molecular FormulaC46H59IrN2O3-
Molecular Weight880.21 g/mol
Exact Mass880.42
IUPAC Name6-[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
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[CH2-][n+]1ccc(-c2cc3oc(CC(C)C)cc3cn2)cc1-c1[c-]c2ccccc2c(C(C)(C)C)c1.[Ir]
InChIInChI=1S/C31H31N2O.C15H28O2.Ir/c1-20(2)13-25-15-24-19-32-28(18-30(24)34-25)22-11-12-33(6)29(17-22)23-14-21-9-7-8-10-26(21)27(16-23)31(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-12,15-20H,6,13H2,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyWOPPAMJTJYVBKB-SWPBDETKSA-N
XLogP12.19
TPSA67.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.21
LogP ≤ 512.19
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]-3-(2-methylpropyl)thieno[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171742346
5-[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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171741686
6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171741273
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
7-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-2-(2-methylpropyl)furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171742108
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
5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(2-methylpropyl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171742042
4-[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-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171741397
5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(2-methylpropyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171741742
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[6-(2-methylpropyl)-1-benzofuran-2-yl]furo[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717573
5-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(2-methylpropyl)furo[2,3-b]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171741447

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[CH2-][n+]1ccc(-c2cc3oc(CC(C)C)cc3cn2)cc1-c1[c-]c2ccccc2c(C(C)(C)C)c1.[Ir].
What is the InChIKey of 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?
The InChIKey is WOPPAMJTJYVBKB-SWPBDETKSA-N. The full InChI is InChI=1S/C31H31N2O.C15H28O2.Ir/c1-20(2)13-25-15-24-19-32-28(18-30(24)34-25)22-11-12-33(6)29(17-22)23-14-21-9-7-8-10-26(21)27(16-23)31(3,4)5;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h7-12,15-20H,6,13H2,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of 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?
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 has a molecular weight of 880.21 g/mol, XLogP of 12.19, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171741375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).