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

C97H109Ir3N4O9-3 — CID 158430393

IUPAC6-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
SMILESCC(=O)C=C(C)O.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.Cc1cc(C)c2cc3cc(Oc4[c-]cccc4)ncc3cc2c1.[Ir].[Ir].[Ir].[c-]1ccccc1Oc1cc2cc3c(C4CCCCC4)cccc3cc2cn1.[c-]1ncccc1Oc1nccc2c1ccc1ccccc12
InChIInChI=1S/C25H22NO.C21H16NO.C18H11N2O.C15H28O2.C13H24O2.C5H8O2.3Ir/c1-3-8-18(9-4-1)23-13-7-10-19-14-21-17-26-25(16-20(21)15-24(19)23)27-22-11-5-2-6-12-22;1-14-8-15(2)20-11-16-12-21(23-19-6-4-3-5-7-19)22-13-18(16)10-17(20)9-14;1-2-6-15-13(4-1)7-8-17-16(15)9-11-20-18(17)21-14-5-3-10-19-12-14;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;1-4(6)3-5(2)7;;;/h2,5-7,10-11,13-18H,1,3-4,8-9H2;3-6,8-13H,1-2H3;1-11H;11,16H,7-10H2,1-6H3;9,14H,7-8H2,1-6H3;3,6H,1-2H3;;;/q3*-1;;;;;;
InChIKeyHOVBTBOEWDNXSI-UHFFFAOYSA-N
MW2051.61 g/mol
LogP26.55
Rot. Bonds20

About 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

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 (PubChem CID 158430393) has the molecular formula C97H109Ir3N4O9-3 and a molecular weight of 2051.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID158430393
Molecular FormulaC97H109Ir3N4O9-3
Molecular Weight2051.61 g/mol
Exact Mass2052.71
IUPAC Name6-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
SMILESCC(=O)C=C(C)O.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.Cc1cc(C)c2cc3cc(Oc4[c-]cccc4)ncc3cc2c1.[Ir].[Ir].[Ir].[c-]1ccccc1Oc1cc2cc3c(C4CCCCC4)cccc3cc2cn1.[c-]1ncccc1Oc1nccc2c1ccc1ccccc12
InChIInChI=1S/C25H22NO.C21H16NO.C18H11N2O.C15H28O2.C13H24O2.C5H8O2.3Ir/c1-3-8-18(9-4-1)23-13-7-10-19-14-21-17-26-25(16-20(21)15-24(19)23)27-22-11-5-2-6-12-22;1-14-8-15(2)20-11-16-12-21(23-19-6-4-3-5-7-19)22-13-18(16)10-17(20)9-14;1-2-6-15-13(4-1)7-8-17-16(15)9-11-20-18(17)21-14-5-3-10-19-12-14;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;1-4(6)3-5(2)7;;;/h2,5-7,10-11,13-18H,1,3-4,8-9H2;3-6,8-13H,1-2H3;1-11H;11,16H,7-10H2,1-6H3;9,14H,7-8H2,1-6H3;3,6H,1-2H3;;;/q3*-1;;;;;;
InChIKeyHOVBTBOEWDNXSI-UHFFFAOYSA-N
XLogP26.55
TPSA191.15 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002051.61
LogP ≤ 526.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium
CID 153460753
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
(Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline
CID 153460715
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)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(phenoxy)-1-propan-2-ylisoquinoline
CID 153460808
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;5-(phenoxy)selenopheno[2,3-c]pyridine
CID 153460911
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
7-(2-bicyclo[2.2.1]heptanyl)-3-(phenoxy)-5-propan-2-ylisoquinoline;1-cyclohexyl-3-(phenoxy)-6-propan-2-ylisoquinoline;8-cyclopropyl-3-(phenoxy)-6-propan-2-ylisoquinoline;tris(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tris(iridium)
CID 158569412
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline
CID 153460572
tetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium);4-methyl-3-(phenoxy)-5-propan-2-ylisoquinoline;3-(phenoxy)-1,5-di(propan-2-yl)isoquinoline;3-(phenoxy)-5-phenylisoquinoline;3-(phenoxy)-6-phenylisoquinoline
CID 161212621
(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(3-methyl-5-phenylbenzene-2-id-1-yl)oxy-6-phenylisoquinoline
CID 153460664
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C=C(C)O.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.Cc1cc(C)c2cc3cc(Oc4[c-]cccc4)ncc3cc2c1.[Ir].[Ir].[Ir].[c-]1ccccc1Oc1cc2cc3c(C4CCCCC4)cccc3cc2cn1.[c-]1ncccc1Oc1nccc2c1ccc1ccccc12.
What is the InChIKey of 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?
The InChIKey is HOVBTBOEWDNXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22NO.C21H16NO.C18H11N2O.C15H28O2.C13H24O2.C5H8O2.3Ir/c1-3-8-18(9-4-1)23-13-7-10-19-14-21-17-26-25(16-20(21)15-24(19)23)27-22-11-5-2-6-12-22;1-14-8-15(2)20-11-16-12-21(23-19-6-4-3-5-7-19)22-13-18(16)10-17(20)9-14;1-2-6-15-13(4-1)7-8-17-16(15)9-11-20-18(17)21-14-5-3-10-19-12-14;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;1-4(6)3-5(2)7;;;/h2,5-7,10-11,13-18H,1,3-4,8-9H2;3-6,8-13H,1-2H3;1-11H;11,16H,7-10H2,1-6H3;9,14H,7-8H2,1-6H3;3,6H,1-2H3;;;/q3*-1;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 2051.61 g/mol, XLogP of 26.55, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158430393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).