7-tert-butyl-4-(2H-naphthalen-2-id-1-yl)quinazoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane

C38H47IrN2O2- — CID 158538582

IUPAC7-tert-butyl-4-(2H-naphthalen-2-id-1-yl)quinazoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane
SMILESC.CC(C)(C)c1ccc2c(-c3[c-]ccc4ccccc34)ncnc2c1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[Ir]
InChIInChI=1S/C22H19N2.C15H24O2.CH4.Ir/c1-22(2,3)16-11-12-19-20(13-16)23-14-24-21(19)18-10-6-8-15-7-4-5-9-17(15)18;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;/h4-9,11-14H,1-3H3;11-13,16H,1-10H2;1H4;/q-1;;;
InChIKeyKOKXGLCATMLRCJ-UHFFFAOYSA-N
MW756.02 g/mol
LogP10.34
Rot. Bonds4

About 7-tert-butyl-4-(2H-naphthalen-2-id-1-yl)quinazoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane

7-tert-butyl-4-(2H-naphthalen-2-id-1-yl)quinazoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane (PubChem CID 158538582) has the molecular formula C38H47IrN2O2- and a molecular weight of 756.02 g/mol. Its IUPAC name is 7-tert-butyl-4-(2H-naphthalen-2-id-1-yl)quinazoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane.

Molecular Properties

Compound Name7-tert-butyl-4-(2H-naphthalen-2-id-1-yl)quinazoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane
PubChem CID158538582
Molecular FormulaC38H47IrN2O2-
Molecular Weight756.02 g/mol
Exact Mass756.33
IUPAC Name7-tert-butyl-4-(2H-naphthalen-2-id-1-yl)quinazoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane
SMILESC.CC(C)(C)c1ccc2c(-c3[c-]ccc4ccccc34)ncnc2c1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[Ir]
InChIInChI=1S/C22H19N2.C15H24O2.CH4.Ir/c1-22(2,3)16-11-12-19-20(13-16)23-14-24-21(19)18-10-6-8-15-7-4-5-9-17(15)18;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;/h4-9,11-14H,1-3H3;11-13,16H,1-10H2;1H4;/q-1;;;
InChIKeyKOKXGLCATMLRCJ-UHFFFAOYSA-N
XLogP10.34
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.02
LogP ≤ 510.34
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

6-tert-butyl-2-(2H-naphthalen-2-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane
CID 159063564
(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;2,3-dimethyl-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium
CID 167354504
(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;9-fluoro-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium
CID 167354555
12-(6-tert-butyl-2H-naphthalen-2-id-1-yl)-17-oxa-13,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 168816880
3-hydroxy-3-(4-methylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium;7-(2H-naphthalen-2-id-1-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 162128015
7-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane
CID 159707798
13-(6-tert-butyl-2H-naphthalen-2-id-1-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 168816290
(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;5,5,10,10-tetramethyl-9-pyridin-2-yl-8H-benzo[g]quinolin-8-ide
CID 171590683
(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;2-phenyl-4-(2,2'-spirobi[1,3-dihydroindene]-5-yl)quinoline
CID 164727800
6-(1-deuteriocyclopentyl)-1-[2-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium
CID 168847191
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-(2H-naphthalen-2-id-1-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 168816446
(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium
CID 154591164

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4-(2H-naphthalen-2-id-1-yl)quinazoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane?
The IUPAC name of 7-tert-butyl-4-(2H-naphthalen-2-id-1-yl)quinazoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane (CID 158538582) is 7-tert-butyl-4-(2H-naphthalen-2-id-1-yl)quinazoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane.
What is the SMILES notation for 7-tert-butyl-4-(2H-naphthalen-2-id-1-yl)quinazoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane?
The canonical SMILES for 7-tert-butyl-4-(2H-naphthalen-2-id-1-yl)quinazoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane is C.CC(C)(C)c1ccc2c(-c3[c-]ccc4ccccc34)ncnc2c1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[Ir].
What is the InChIKey of 7-tert-butyl-4-(2H-naphthalen-2-id-1-yl)quinazoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane?
The InChIKey is KOKXGLCATMLRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2.C15H24O2.CH4.Ir/c1-22(2,3)16-11-12-19-20(13-16)23-14-24-21(19)18-10-6-8-15-7-4-5-9-17(15)18;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;/h4-9,11-14H,1-3H3;11-13,16H,1-10H2;1H4;/q-1;;;.
What are the key properties of 7-tert-butyl-4-(2H-naphthalen-2-id-1-yl)quinazoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane?
7-tert-butyl-4-(2H-naphthalen-2-id-1-yl)quinazoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane has a molecular weight of 756.02 g/mol, XLogP of 10.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-4-(2H-naphthalen-2-id-1-yl)quinazoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane is sourced from PubChem (CID 158538582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).