3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)ethoxy]ethoxy]ethyl]-5-methylbenzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)octyl]-5-methylbenzene-6-id-1-yl]isoquinoline)

C141H150Ir3N6O8-6 — CID 160953625

IUPAC3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)ethoxy]ethoxy]ethyl]-5-methylbenzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)octyl]-5-methylbenzene-6-id-1-yl]isoquinoline)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3ccccc23)cc(CCCCCCCCc2cc(C)[c-]c(-c3nccc4ccccc34)c2)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(CCCCCCCCc2cc(C)[c-]c(-c3nccc4ccccc34)c2)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(CCOCCOCCc2cc(C)[c-]c(-c3nccc4ccccc34)c2)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/2C40H38N2.C38H34N2O2.C13H24O2.2C5H8O2.3Ir/c2*1-29-23-31(27-35(25-29)39-37-17-11-9-15-33(37)19-21-41-39)13-7-5-3-4-6-8-14-32-24-30(2)26-36(28-32)40-38-18-12-10-16-34(38)20-22-42-40;1-27-21-29(25-33(23-27)37-35-9-5-3-7-31(35)11-15-39-37)13-17-41-19-20-42-18-14-30-22-28(2)24-34(26-30)38-36-10-6-4-8-32(36)12-16-40-38;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;2*1-4(6)3-5(2)7;;;/h2*9-12,15-24,27-28H,3-8,13-14H2,1-2H3;3-12,15-16,21-22,25-26H,13-14,17-20H2,1-2H3;9-11,14H,5-8H2,1-4H3;2*3,6H,1-2H3;;;/q3*-2;;;;;;
InChIKeyBOOKJCCXQLQZRC-UHFFFAOYSA-N
MW2633.44 g/mol
LogP35.01
Rot. Bonds42

About 3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)ethoxy]ethoxy]ethyl]-5-methylbenzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)octyl]-5-methylbenzene-6-id-1-yl]isoquinoline)

3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)ethoxy]ethoxy]ethyl]-5-methylbenzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)octyl]-5-methylbenzene-6-id-1-yl]isoquinoline) (PubChem CID 160953625) has the molecular formula C141H150Ir3N6O8-6 and a molecular weight of 2633.44 g/mol. Its IUPAC name is 3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)ethoxy]ethoxy]ethyl]-5-methylbenzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)octyl]-5-methylbenzene-6-id-1-yl]isoquinoline).

Molecular Properties

Compound Name3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)ethoxy]ethoxy]ethyl]-5-methylbenzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)octyl]-5-methylbenzene-6-id-1-yl]isoquinoline)
PubChem CID160953625
Molecular FormulaC141H150Ir3N6O8-6
Molecular Weight2633.44 g/mol
Exact Mass2634.04
IUPAC Name3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)ethoxy]ethoxy]ethyl]-5-methylbenzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)octyl]-5-methylbenzene-6-id-1-yl]isoquinoline)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3ccccc23)cc(CCCCCCCCc2cc(C)[c-]c(-c3nccc4ccccc34)c2)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(CCCCCCCCc2cc(C)[c-]c(-c3nccc4ccccc34)c2)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(CCOCCOCCc2cc(C)[c-]c(-c3nccc4ccccc34)c2)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/2C40H38N2.C38H34N2O2.C13H24O2.2C5H8O2.3Ir/c2*1-29-23-31(27-35(25-29)39-37-17-11-9-15-33(37)19-21-41-39)13-7-5-3-4-6-8-14-32-24-30(2)26-36(28-32)40-38-18-12-10-16-34(38)20-22-42-40;1-27-21-29(25-33(23-27)37-35-9-5-3-7-31(35)11-15-39-37)13-17-41-19-20-42-18-14-30-22-28(2)24-34(26-30)38-36-10-6-4-8-32(36)12-16-40-38;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;2*1-4(6)3-5(2)7;;;/h2*9-12,15-24,27-28H,3-8,13-14H2,1-2H3;3-12,15-16,21-22,25-26H,13-14,17-20H2,1-2H3;9-11,14H,5-8H2,1-4H3;2*3,6H,1-2H3;;;/q3*-2;;;;;;
InChIKeyBOOKJCCXQLQZRC-UHFFFAOYSA-N
XLogP35.01
TPSA207.70 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds42
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002633.44
LogP ≤ 535.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)ethoxy]ethoxy]ethyl]-5-methylbenzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)octyl]-5-methylbenzene-6-id-1-yl]isoquinoline) with MolForge

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Launch Full Analysis

Related Compounds

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium
CID 155638334
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-5-(6-propan-2-ylisoquinolin-1-yl)benzene-4-id-1-yl]-diphenylbismuthane
CID 164733499
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium
CID 154589556
1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-7-ethyl-6-hydroxy-3-methylnon-5-en-4-one;iridium
CID 153438254
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)
CID 176724006
1-(3-benzo[b][1]benzobismol-5-yl-5-methylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164733301
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155638827
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-dimethyl-propan-2-ylsilane;[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane;iridium
CID 155637942
6-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 153438250
2-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-4-methyl-1,3-thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665247
(Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-fluoro-2-methylpropyl)isoquinoline;iridium
CID 164787297
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylgermane;iridium
CID 169078275

Frequently Asked Questions

What is the IUPAC name of 3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)ethoxy]ethoxy]ethyl]-5-methylbenzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)octyl]-5-methylbenzene-6-id-1-yl]isoquinoline)?
The IUPAC name of 3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)ethoxy]ethoxy]ethyl]-5-methylbenzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)octyl]-5-methylbenzene-6-id-1-yl]isoquinoline) (CID 160953625) is 3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)ethoxy]ethoxy]ethyl]-5-methylbenzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)octyl]-5-methylbenzene-6-id-1-yl]isoquinoline).
What is the SMILES notation for 3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)ethoxy]ethoxy]ethyl]-5-methylbenzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)octyl]-5-methylbenzene-6-id-1-yl]isoquinoline)?
The canonical SMILES for 3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)ethoxy]ethoxy]ethyl]-5-methylbenzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)octyl]-5-methylbenzene-6-id-1-yl]isoquinoline) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3ccccc23)cc(CCCCCCCCc2cc(C)[c-]c(-c3nccc4ccccc34)c2)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(CCCCCCCCc2cc(C)[c-]c(-c3nccc4ccccc34)c2)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(CCOCCOCCc2cc(C)[c-]c(-c3nccc4ccccc34)c2)c1.[Ir].[Ir].[Ir].
What is the InChIKey of 3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)ethoxy]ethoxy]ethyl]-5-methylbenzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)octyl]-5-methylbenzene-6-id-1-yl]isoquinoline)?
The InChIKey is BOOKJCCXQLQZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H38N2.C38H34N2O2.C13H24O2.2C5H8O2.3Ir/c2*1-29-23-31(27-35(25-29)39-37-17-11-9-15-33(37)19-21-41-39)13-7-5-3-4-6-8-14-32-24-30(2)26-36(28-32)40-38-18-12-10-16-34(38)20-22-42-40;1-27-21-29(25-33(23-27)37-35-9-5-3-7-31(35)11-15-39-37)13-17-41-19-20-42-18-14-30-22-28(2)24-34(26-30)38-36-10-6-4-8-32(36)12-16-40-38;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;2*1-4(6)3-5(2)7;;;/h2*9-12,15-24,27-28H,3-8,13-14H2,1-2H3;3-12,15-16,21-22,25-26H,13-14,17-20H2,1-2H3;9-11,14H,5-8H2,1-4H3;2*3,6H,1-2H3;;;/q3*-2;;;;;;.
What are the key properties of 3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)ethoxy]ethoxy]ethyl]-5-methylbenzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)octyl]-5-methylbenzene-6-id-1-yl]isoquinoline)?
3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)ethoxy]ethoxy]ethyl]-5-methylbenzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)octyl]-5-methylbenzene-6-id-1-yl]isoquinoline) has a molecular weight of 2633.44 g/mol, XLogP of 35.01, 42 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)ethoxy]ethoxy]ethyl]-5-methylbenzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)octyl]-5-methylbenzene-6-id-1-yl]isoquinoline) is sourced from PubChem (CID 160953625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).