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)

C109H144Ir3N3O9-3 — CID 158569412

IUPAC7-(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)
SMILESCC(C)c1cc(C2CC2)c2cnc(Oc3[c-]cccc3)cc2c1.CC(C)c1cc(C2CC3CCC2C3)cc2cnc(Oc3[c-]cccc3)cc12.CC(C)c1ccc2c(C3CCCCC3)nc(Oc3[c-]cccc3)cc2c1.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.[Ir].[Ir].[Ir]
InChIInChI=1S/C25H26NO.C24H26NO.C21H20NO.3C13H24O2.3Ir/c1-16(2)22-13-19(23-11-17-8-9-18(23)10-17)12-20-15-26-25(14-24(20)22)27-21-6-4-3-5-7-21;1-17(2)19-13-14-22-20(15-19)16-23(26-21-11-7-4-8-12-21)25-24(22)18-9-5-3-6-10-18;1-14(2)16-10-17-12-21(23-18-6-4-3-5-7-18)22-13-20(17)19(11-16)15-8-9-15;3*1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;;;/h3-6,12-18,23H,8-11H2,1-2H3;4,7-8,11,13-18H,3,5-6,9-10H2,1-2H3;3-6,10-15H,8-9H2,1-2H3;3*9,14H,7-8H2,1-6H3;;;/q3*-1;;;;;;
InChIKeyHYQNIQIBLNICTH-UHFFFAOYSA-N
MW2217.01 g/mol
LogP31.28
Rot. Bonds27

About 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)

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) (PubChem CID 158569412) has the molecular formula C109H144Ir3N3O9-3 and a molecular weight of 2217.01 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name7-(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)
PubChem CID158569412
Molecular FormulaC109H144Ir3N3O9-3
Molecular Weight2217.01 g/mol
Exact Mass2217.98
IUPAC Name7-(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)
SMILESCC(C)c1cc(C2CC2)c2cnc(Oc3[c-]cccc3)cc2c1.CC(C)c1cc(C2CC3CCC2C3)cc2cnc(Oc3[c-]cccc3)cc12.CC(C)c1ccc2c(C3CCCCC3)nc(Oc3[c-]cccc3)cc2c1.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.[Ir].[Ir].[Ir]
InChIInChI=1S/C25H26NO.C24H26NO.C21H20NO.3C13H24O2.3Ir/c1-16(2)22-13-19(23-11-17-8-9-18(23)10-17)12-20-15-26-25(14-24(20)22)27-21-6-4-3-5-7-21;1-17(2)19-13-14-22-20(15-19)16-23(26-21-11-7-4-8-12-21)25-24(22)18-9-5-3-6-10-18;1-14(2)16-10-17-12-21(23-18-6-4-3-5-7-18)22-13-20(17)19(11-16)15-8-9-15;3*1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;;;/h3-6,12-18,23H,8-11H2,1-2H3;4,7-8,11,13-18H,3,5-6,9-10H2,1-2H3;3-6,10-15H,8-9H2,1-2H3;3*9,14H,7-8H2,1-6H3;;;/q3*-1;;;;;;
InChIKeyHYQNIQIBLNICTH-UHFFFAOYSA-N
XLogP31.28
TPSA178.26 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002217.01
LogP ≤ 531.28
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'}

Analyze 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) with MolForge

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Related Compounds

(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-(phenoxy)-1-propan-2-ylisoquinoline
CID 153460808
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
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
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
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
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-(phenoxy)isoquinoline
CID 153460572
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;6,8-dimethyl-3-(phenoxy)benzo[g]isoquinoline;iridium
CID 153460753
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;5-(phenoxy)selenopheno[2,3-c]pyridine
CID 153460911
(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
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
6-(1-cyclohexylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 153474956
6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 166026548

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC(C)c1cc(C2CC2)c2cnc(Oc3[c-]cccc3)cc2c1.CC(C)c1cc(C2CC3CCC2C3)cc2cnc(Oc3[c-]cccc3)cc12.CC(C)c1ccc2c(C3CCCCC3)nc(Oc3[c-]cccc3)cc2c1.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.[Ir].[Ir].[Ir].
What is the InChIKey of 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)?
The InChIKey is HYQNIQIBLNICTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26NO.C24H26NO.C21H20NO.3C13H24O2.3Ir/c1-16(2)22-13-19(23-11-17-8-9-18(23)10-17)12-20-15-26-25(14-24(20)22)27-21-6-4-3-5-7-21;1-17(2)19-13-14-22-20(15-19)16-23(26-21-11-7-4-8-12-21)25-24(22)18-9-5-3-6-10-18;1-14(2)16-10-17-12-21(23-18-6-4-3-5-7-18)22-13-20(17)19(11-16)15-8-9-15;3*1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;;;/h3-6,12-18,23H,8-11H2,1-2H3;4,7-8,11,13-18H,3,5-6,9-10H2,1-2H3;3-6,10-15H,8-9H2,1-2H3;3*9,14H,7-8H2,1-6H3;;;/q3*-1;;;;;;.
What are the key properties of 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)?
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) has a molecular weight of 2217.01 g/mol, XLogP of 31.28, 27 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 158569412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).