2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one

C42H45F3IrNO3- — CID 164729376

IUPAC2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(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(c2ccc3cc(-c4ccnc(-c5[c-]c6ccccc6c(C(C)(C)C)c5)c4)oc3c2)CC1.[Ir]
InChIInChI=1S/C35H36NO.C7H9F3O2.Ir/c1-34(2,3)30-19-28(18-25-8-6-7-9-29(25)30)31-20-27(14-17-36-31)33-22-26-11-10-24(21-32(26)37-33)23-12-15-35(4,5)16-13-23;1-4(2)5(11)3-6(12)7(8,9)10;/h6-11,14,17,19-23H,12-13,15-16H2,1-5H3;3-4,11H,1-2H3;/q-1;;/b;5-3-;
InChIKeyCQFSLOJEKVZXJJ-FMFSYIAASA-N
MW861.04 g/mol
LogP12.31
Rot. Bonds5

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(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-[6-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one (PubChem CID 164729376) 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-[6-(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-[6-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one
PubChem CID164729376
Molecular FormulaC42H45F3IrNO3-
Molecular Weight861.04 g/mol
Exact Mass861.30
IUPAC Name2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(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(c2ccc3cc(-c4ccnc(-c5[c-]c6ccccc6c(C(C)(C)C)c5)c4)oc3c2)CC1.[Ir]
InChIInChI=1S/C35H36NO.C7H9F3O2.Ir/c1-34(2,3)30-19-28(18-25-8-6-7-9-29(25)30)31-20-27(14-17-36-31)33-22-26-11-10-24(21-32(26)37-33)23-12-15-35(4,5)16-13-23;1-4(2)5(11)3-6(12)7(8,9)10;/h6-11,14,17,19-23H,12-13,15-16H2,1-5H3;3-4,11H,1-2H3;/q-1;;/b;5-3-;
InChIKeyCQFSLOJEKVZXJJ-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

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US20240158379, Example 31
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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(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-[6-(4,4-dimethylcyclohexyl)-1-benzofuran-2-yl]pyridine;iridium;(Z)-1,1,1-trifluoro-4-hydroxy-5-methylhex-3-en-2-one (CID 164729376) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(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-[6-(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-[6-(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(c2ccc3cc(-c4ccnc(-c5[c-]c6ccccc6c(C(C)(C)C)c5)c4)oc3c2)CC1.[Ir].
What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[6-(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 CQFSLOJEKVZXJJ-FMFSYIAASA-N. The full InChI is InChI=1S/C35H36NO.C7H9F3O2.Ir/c1-34(2,3)30-19-28(18-25-8-6-7-9-29(25)30)31-20-27(14-17-36-31)33-22-26-11-10-24(21-32(26)37-33)23-12-15-35(4,5)16-13-23;1-4(2)5(11)3-6(12)7(8,9)10;/h6-11,14,17,19-23H,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-[6-(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-[6-(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-[6-(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 164729376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).