2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one

C42H45F3IrNO3- — CID 164729335

IUPAC2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
SMILESCC(C)/C(O)=C/C(=O)C(F)(F)F.CC1(C)CCC(c2ccc3oc(-c4ccnc(-c5[c-]c6ccccc6c(C(C)(C)C)c5)c4)cc3c2)CC1.[Ir]
InChIInChI=1S/C35H36NO.C7H9F3O2.Ir/c1-34(2,3)30-20-27(19-25-8-6-7-9-29(25)30)31-21-26(14-17-36-31)33-22-28-18-24(10-11-32(28)37-33)23-12-15-35(4,5)16-13-23;1-4(2)5(11)3-6(12)7(8,9)10;/h6-11,14,17-18,20-23H,12-13,15-16H2,1-5H3;3-4,11H,1-2H3;/q-1;;/b;5-3-;
InChIKeyYAMFJUSAIWOMPA-FMFSYIAASA-N
MW861.04 g/mol
LogP12.31
Rot. Bonds5

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one (PubChem CID 164729335) has the molecular formula C42H45F3IrNO3- and a molecular weight of 861.04 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one.

Molecular Properties

Compound Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
PubChem CID164729335
Molecular FormulaC42H45F3IrNO3-
Molecular Weight861.04 g/mol
Exact Mass861.30
IUPAC Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
SMILESCC(C)/C(O)=C/C(=O)C(F)(F)F.CC1(C)CCC(c2ccc3oc(-c4ccnc(-c5[c-]c6ccccc6c(C(C)(C)C)c5)c4)cc3c2)CC1.[Ir]
InChIInChI=1S/C35H36NO.C7H9F3O2.Ir/c1-34(2,3)30-20-27(19-25-8-6-7-9-29(25)30)31-21-26(14-17-36-31)33-22-28-18-24(10-11-32(28)37-33)23-12-15-35(4,5)16-13-23;1-4(2)5(11)3-6(12)7(8,9)10;/h6-11,14,17-18,20-23H,12-13,15-16H2,1-5H3;3-4,11H,1-2H3;/q-1;;/b;5-3-;
InChIKeyYAMFJUSAIWOMPA-FMFSYIAASA-N
XLogP12.31
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.04
LogP ≤ 512.31
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'}

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Related Compounds

4-[4,4,7,7-Tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid
CID 10028621
4-(1-Benzofuran-2-yl)-1-[(2-methylphenyl)methyl]pyridin-1-ium bromide
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1-(5'-(4-(tert-Butyl)phenyl)-4'-(4-methoxyphenyl)-3'-phenyl-6'-(pyridin-4-yl)-4''-(trifluoromethyl)-[1,1':2',1''-terphenyl]-4-yl)ethan-1-one
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1-Dibenzofuran-4-ylisoquinoline
CID 459769
8-[(R)-1-benzofuran-5-yl-(4-fluorophenyl)methyl]quinoline
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CID 155908886
6,6'-(4,4'-Di-tert-butyl-5,5'-di(furan-2-yl)-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
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4-Benzo[e][1]benzofuran-2-ylpyridine
CID 23312268
3-(Dibenzofuran-2-carbonyl)-2-fluoro-5-pyridin-2-ylpentanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?
The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one (CID 164729335) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one.
What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?
The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one is CC(C)/C(O)=C/C(=O)C(F)(F)F.CC1(C)CCC(c2ccc3oc(-c4ccnc(-c5[c-]c6ccccc6c(C(C)(C)C)c5)c4)cc3c2)CC1.[Ir].
What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?
The InChIKey is YAMFJUSAIWOMPA-FMFSYIAASA-N. The full InChI is InChI=1S/C35H36NO.C7H9F3O2.Ir/c1-34(2,3)30-20-27(19-25-8-6-7-9-29(25)30)31-21-26(14-17-36-31)33-22-28-18-24(10-11-32(28)37-33)23-12-15-35(4,5)16-13-23;1-4(2)5(11)3-6(12)7(8,9)10;/h6-11,14,17-18,20-23H,12-13,15-16H2,1-5H3;3-4,11H,1-2H3;/q-1;;/b;5-3-;.
What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one?
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one has a molecular weight of 861.04 g/mol, XLogP of 12.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[5-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one is sourced from PubChem (CID 164729335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).