6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C44H53F3IrN3O3- — CID 156665421

IUPAC6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)nc1-c1ccc2nc(CC(C)(C)C(F)(F)F)oc2c1.[Ir]
InChIInChI=1S/C31H29F3N3O.C13H24O2.Ir/c1-18-17-35-28(21-13-19-9-7-8-10-22(19)23(14-21)29(2,3)4)37-27(18)20-11-12-24-25(15-20)38-26(36-24)16-30(5,6)31(32,33)34;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-12,14-15,17H,16H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyOROVXUMVMXJHJY-DZTQYQPZSA-N
MW921.14 g/mol
LogP12.51
Rot. Bonds11

About 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 156665421) has the molecular formula C44H53F3IrN3O3- and a molecular weight of 921.14 g/mol. Its IUPAC name is 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID156665421
Molecular FormulaC44H53F3IrN3O3-
Molecular Weight921.14 g/mol
Exact Mass921.37
IUPAC Name6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)nc1-c1ccc2nc(CC(C)(C)C(F)(F)F)oc2c1.[Ir]
InChIInChI=1S/C31H29F3N3O.C13H24O2.Ir/c1-18-17-35-28(21-13-19-9-7-8-10-22(19)23(14-21)29(2,3)4)37-27(18)20-11-12-24-25(15-20)38-26(36-24)16-30(5,6)31(32,33)34;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-12,14-15,17H,16H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyOROVXUMVMXJHJY-DZTQYQPZSA-N
XLogP12.51
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.14
LogP ≤ 512.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 156665421) is 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cnc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)nc1-c1ccc2nc(CC(C)(C)C(F)(F)F)oc2c1.[Ir].
What is the InChIKey of 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is OROVXUMVMXJHJY-DZTQYQPZSA-N. The full InChI is InChI=1S/C31H29F3N3O.C13H24O2.Ir/c1-18-17-35-28(21-13-19-9-7-8-10-22(19)23(14-21)29(2,3)4)37-27(18)20-11-12-24-25(15-20)38-26(36-24)16-30(5,6)31(32,33)34;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-12,14-15,17H,16H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 921.14 g/mol, XLogP of 12.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-methylpyrimidin-4-yl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 156665421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).