5-tert-butyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)oxybenzo[g]isoquinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);3-(phenoxy)-4-phenylbenzo[g]isoquinoline

C98H104Ir3N3O9-3 — CID 162067354

IUPAC5-tert-butyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)oxybenzo[g]isoquinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);3-(phenoxy)-4-phenylbenzo[g]isoquinoline
SMILESCC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1c2ccccc2cc2cnc(Oc3[c-]cccc3)cc12.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(Oc2cc3cc4ccccc4cc3cn2)cc(C)c1.[Ir].[Ir].[Ir].[c-]1ccccc1Oc1ncc2cc3ccccc3cc2c1-c1ccccc1
InChIInChI=1S/C25H16NO.C23H20NO.C21H16NO.C13H24O2.C11H20O2.C5H8O2.3Ir/c1-3-9-18(10-4-1)24-23-16-20-12-8-7-11-19(20)15-21(23)17-26-25(24)27-22-13-5-2-6-14-22;1-23(2,3)22-19-12-8-7-9-16(19)13-17-15-24-21(14-20(17)22)25-18-10-5-4-6-11-18;1-14-7-15(2)9-20(8-14)23-21-12-18-10-16-5-3-4-6-17(16)11-19(18)13-22-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(6)3-5(2)7;;;/h1-13,15-17H;4-10,12-15H,1-3H3;3-8,10-13H,1-2H3;9-11,14H,5-8H2,1-4H3;7,12H,1-6H3;3,6H,1-2H3;;;/q3*-1;;;;;;
InChIKeyRDGRVTZRZGMDNR-UHFFFAOYSA-N
MW2044.57 g/mol
LogP26.51
Rot. Bonds16

About 5-tert-butyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)oxybenzo[g]isoquinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);3-(phenoxy)-4-phenylbenzo[g]isoquinoline

5-tert-butyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)oxybenzo[g]isoquinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);3-(phenoxy)-4-phenylbenzo[g]isoquinoline (PubChem CID 162067354) has the molecular formula C98H104Ir3N3O9-3 and a molecular weight of 2044.57 g/mol. Its IUPAC name is 5-tert-butyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)oxybenzo[g]isoquinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);3-(phenoxy)-4-phenylbenzo[g]isoquinoline.

Molecular Properties

Compound Name5-tert-butyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)oxybenzo[g]isoquinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);3-(phenoxy)-4-phenylbenzo[g]isoquinoline
PubChem CID162067354
Molecular FormulaC98H104Ir3N3O9-3
Molecular Weight2044.57 g/mol
Exact Mass2045.67
IUPAC Name5-tert-butyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)oxybenzo[g]isoquinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);3-(phenoxy)-4-phenylbenzo[g]isoquinoline
SMILESCC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1c2ccccc2cc2cnc(Oc3[c-]cccc3)cc12.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(Oc2cc3cc4ccccc4cc3cn2)cc(C)c1.[Ir].[Ir].[Ir].[c-]1ccccc1Oc1ncc2cc3ccccc3cc2c1-c1ccccc1
InChIInChI=1S/C25H16NO.C23H20NO.C21H16NO.C13H24O2.C11H20O2.C5H8O2.3Ir/c1-3-9-18(10-4-1)24-23-16-20-12-8-7-11-19(20)15-21(23)17-26-25(24)27-22-13-5-2-6-14-22;1-23(2,3)22-19-12-8-7-9-16(19)13-17-15-24-21(14-20(17)22)25-18-10-5-4-6-11-18;1-14-7-15(2)9-20(8-14)23-21-12-18-10-16-5-3-4-6-17(16)11-19(18)13-22-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(6)3-5(2)7;;;/h1-13,15-17H;4-10,12-15H,1-3H3;3-8,10-13H,1-2H3;9-11,14H,5-8H2,1-4H3;7,12H,1-6H3;3,6H,1-2H3;;;/q3*-1;;;;;;
InChIKeyRDGRVTZRZGMDNR-UHFFFAOYSA-N
XLogP26.51
TPSA178.26 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002044.57
LogP ≤ 526.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-tert-butyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)oxybenzo[g]isoquinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);3-(phenoxy)-4-phenylbenzo[g]isoquinoline with MolForge

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Related Compounds

3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;pentakis(iridium);1-methyl-4-(phenoxy)benzo[f]isoquinoline;tetrakis(1-(phenoxy)benzo[g]isoquinoline)
CID 159375519
3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;pentakis(iridium);pentakis(3-(phenoxy)isoquinoline)
CID 157180428
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline
CID 153460572
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(phenoxy)-7-phenylbenzo[g]isoquinoline
CID 153460487
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium
CID 153460753
6-cyclohexyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;4-hydroxypent-3-en-2-one;6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;tris(iridium);4-(2H-pyridin-2-id-3-yloxy)benzo[f]isoquinoline
CID 158430393
3-(3,5-dimethylbenzene-6-id-1-yl)oxy-6-propan-2-ylisoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 153460929
6-(3,5-dimethylbenzene-6-id-1-yl)oxy-2-phenylfuro[3,2-c]pyridine;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 153460660
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(phenoxy)thieno[3,2-c]pyridine
CID 153460616
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(4H-pyridin-4-id-3-yloxy)benzo[f]isoquinoline
CID 153460987
bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(4-(3,5-dimethylbenzene-6-id-1-yl)benzo[h]quinazoline);4-(3,5-dimethylbenzene-6-id-1-yl)-10-propan-2-ylbenzo[h]quinazoline;[4-(3-ethyl-5-methylnaphtho[1,2-h]quinazolin-1-yl)benzene-5-id-1-yl]-trimethylsilane;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;tetrakis(iridium)
CID 163862162
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-(phenoxy)selenopheno[2,3-c]pyridine
CID 153460776

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)oxybenzo[g]isoquinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);3-(phenoxy)-4-phenylbenzo[g]isoquinoline?
The IUPAC name of 5-tert-butyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)oxybenzo[g]isoquinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);3-(phenoxy)-4-phenylbenzo[g]isoquinoline (CID 162067354) is 5-tert-butyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)oxybenzo[g]isoquinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);3-(phenoxy)-4-phenylbenzo[g]isoquinoline.
What is the SMILES notation for 5-tert-butyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)oxybenzo[g]isoquinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);3-(phenoxy)-4-phenylbenzo[g]isoquinoline?
The canonical SMILES for 5-tert-butyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)oxybenzo[g]isoquinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);3-(phenoxy)-4-phenylbenzo[g]isoquinoline is CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1c2ccccc2cc2cnc(Oc3[c-]cccc3)cc12.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(Oc2cc3cc4ccccc4cc3cn2)cc(C)c1.[Ir].[Ir].[Ir].[c-]1ccccc1Oc1ncc2cc3ccccc3cc2c1-c1ccccc1.
What is the InChIKey of 5-tert-butyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)oxybenzo[g]isoquinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);3-(phenoxy)-4-phenylbenzo[g]isoquinoline?
The InChIKey is RDGRVTZRZGMDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16NO.C23H20NO.C21H16NO.C13H24O2.C11H20O2.C5H8O2.3Ir/c1-3-9-18(10-4-1)24-23-16-20-12-8-7-11-19(20)15-21(23)17-26-25(24)27-22-13-5-2-6-14-22;1-23(2,3)22-19-12-8-7-9-16(19)13-17-15-24-21(14-20(17)22)25-18-10-5-4-6-11-18;1-14-7-15(2)9-20(8-14)23-21-12-18-10-16-5-3-4-6-17(16)11-19(18)13-22-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(6)3-5(2)7;;;/h1-13,15-17H;4-10,12-15H,1-3H3;3-8,10-13H,1-2H3;9-11,14H,5-8H2,1-4H3;7,12H,1-6H3;3,6H,1-2H3;;;/q3*-1;;;;;;.
What are the key properties of 5-tert-butyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)oxybenzo[g]isoquinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);3-(phenoxy)-4-phenylbenzo[g]isoquinoline?
5-tert-butyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)oxybenzo[g]isoquinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);3-(phenoxy)-4-phenylbenzo[g]isoquinoline has a molecular weight of 2044.57 g/mol, XLogP of 26.51, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(phenoxy)benzo[g]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)oxybenzo[g]isoquinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium);3-(phenoxy)-4-phenylbenzo[g]isoquinoline is sourced from PubChem (CID 162067354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).