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

C147H154Ir3N6O6-6 — CID 157452060

IUPACbis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);1-[3-[2-[4-[2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]benzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-ylbenzene-4-id-1-yl)octyl]benzene-6-id-1-yl]isoquinoline)
SMILESCC(=O)C=C(C)O.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.[Ir].[Ir].[Ir].[c-]1ccc(CCCCCCCCc2cc[c-]c(-c3nccc4ccccc34)c2)cc1-c1nccc2ccccc12.[c-]1ccc(CCCCCCCCc2cc[c-]c(-c3nccc4ccccc34)c2)cc1-c1nccc2ccccc12.[c-]1ccc(CCc2ccc(CCc3cc[c-]c(-c4nccc5ccccc45)c3)cc2)cc1-c1nccc2ccccc12
InChIInChI=1S/C40H30N2.2C38H34N2.2C13H24O2.C5H8O2.3Ir/c1-3-13-37-33(9-1)23-25-41-39(37)35-11-5-7-31(27-35)21-19-29-15-17-30(18-16-29)20-22-32-8-6-12-36(28-32)40-38-14-4-2-10-34(38)24-26-42-40;2*1(3-5-13-29-15-11-19-33(27-29)37-35-21-9-7-17-31(35)23-25-39-37)2-4-6-14-30-16-12-20-34(28-30)38-36-22-10-8-18-32(36)24-26-40-38;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(6)3-5(2)7;;;/h1-10,13-18,23-28H,19-22H2;2*7-12,15-18,21-28H,1-6,13-14H2;2*9-11,14H,5-8H2,1-4H3;3,6H,1-2H3;;;/q3*-2;;;;;;
InChIKeyCMHXGTFDBSJGMR-UHFFFAOYSA-N
MW2677.54 g/mol
LogP37.74
Rot. Bonds45

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

bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);1-[3-[2-[4-[2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]benzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-ylbenzene-4-id-1-yl)octyl]benzene-6-id-1-yl]isoquinoline) (PubChem CID 157452060) has the molecular formula C147H154Ir3N6O6-6 and a molecular weight of 2677.54 g/mol. Its IUPAC name is bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);1-[3-[2-[4-[2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]benzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-ylbenzene-4-id-1-yl)octyl]benzene-6-id-1-yl]isoquinoline).

Molecular Properties

Compound Namebis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);1-[3-[2-[4-[2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]benzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-ylbenzene-4-id-1-yl)octyl]benzene-6-id-1-yl]isoquinoline)
PubChem CID157452060
Molecular FormulaC147H154Ir3N6O6-6
Molecular Weight2677.54 g/mol
Exact Mass2678.09
IUPAC Namebis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);1-[3-[2-[4-[2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]benzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-ylbenzene-4-id-1-yl)octyl]benzene-6-id-1-yl]isoquinoline)
SMILESCC(=O)C=C(C)O.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.[Ir].[Ir].[Ir].[c-]1ccc(CCCCCCCCc2cc[c-]c(-c3nccc4ccccc34)c2)cc1-c1nccc2ccccc12.[c-]1ccc(CCCCCCCCc2cc[c-]c(-c3nccc4ccccc34)c2)cc1-c1nccc2ccccc12.[c-]1ccc(CCc2ccc(CCc3cc[c-]c(-c4nccc5ccccc45)c3)cc2)cc1-c1nccc2ccccc12
InChIInChI=1S/C40H30N2.2C38H34N2.2C13H24O2.C5H8O2.3Ir/c1-3-13-37-33(9-1)23-25-41-39(37)35-11-5-7-31(27-35)21-19-29-15-17-30(18-16-29)20-22-32-8-6-12-36(28-32)40-38-14-4-2-10-34(38)24-26-42-40;2*1(3-5-13-29-15-11-19-33(27-29)37-35-21-9-7-17-31(35)23-25-39-37)2-4-6-14-30-16-12-20-34(28-30)38-36-22-10-8-18-32(36)24-26-40-38;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(6)3-5(2)7;;;/h1-10,13-18,23-28H,19-22H2;2*7-12,15-18,21-28H,1-6,13-14H2;2*9-11,14H,5-8H2,1-4H3;3,6H,1-2H3;;;/q3*-2;;;;;;
InChIKeyCMHXGTFDBSJGMR-UHFFFAOYSA-N
XLogP37.74
TPSA189.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds45
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002677.54
LogP ≤ 537.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Related Compounds

5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-13-(3,3,3-trifluoro-2,2-dimethylpropyl)-4,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153502227
(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis([1-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium
CID 155637823
(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium;bis(trimethyl-[1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinolin-6-yl]silane)
CID 155638269
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639274
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium
CID 155639279
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639281
1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-deuterio-6-propan-2-ylisoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639286
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155639302
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium;2-phenylpyridine
CID 155639305
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium
CID 155639317
bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639322
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639324

Frequently Asked Questions

What is the IUPAC name of bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);1-[3-[2-[4-[2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]benzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-ylbenzene-4-id-1-yl)octyl]benzene-6-id-1-yl]isoquinoline)?
The IUPAC name of bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);1-[3-[2-[4-[2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]benzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-ylbenzene-4-id-1-yl)octyl]benzene-6-id-1-yl]isoquinoline) (CID 157452060) is bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);1-[3-[2-[4-[2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]benzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-ylbenzene-4-id-1-yl)octyl]benzene-6-id-1-yl]isoquinoline).
What is the SMILES notation for bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);1-[3-[2-[4-[2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]benzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-ylbenzene-4-id-1-yl)octyl]benzene-6-id-1-yl]isoquinoline)?
The canonical SMILES for bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);1-[3-[2-[4-[2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]benzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-ylbenzene-4-id-1-yl)octyl]benzene-6-id-1-yl]isoquinoline) is CC(=O)C=C(C)O.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.[Ir].[Ir].[Ir].[c-]1ccc(CCCCCCCCc2cc[c-]c(-c3nccc4ccccc34)c2)cc1-c1nccc2ccccc12.[c-]1ccc(CCCCCCCCc2cc[c-]c(-c3nccc4ccccc34)c2)cc1-c1nccc2ccccc12.[c-]1ccc(CCc2ccc(CCc3cc[c-]c(-c4nccc5ccccc45)c3)cc2)cc1-c1nccc2ccccc12.
What is the InChIKey of bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);1-[3-[2-[4-[2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]benzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-ylbenzene-4-id-1-yl)octyl]benzene-6-id-1-yl]isoquinoline)?
The InChIKey is CMHXGTFDBSJGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N2.2C38H34N2.2C13H24O2.C5H8O2.3Ir/c1-3-13-37-33(9-1)23-25-41-39(37)35-11-5-7-31(27-35)21-19-29-15-17-30(18-16-29)20-22-32-8-6-12-36(28-32)40-38-14-4-2-10-34(38)24-26-42-40;2*1(3-5-13-29-15-11-19-33(27-29)37-35-21-9-7-17-31(35)23-25-39-37)2-4-6-14-30-16-12-20-34(28-30)38-36-22-10-8-18-32(36)24-26-40-38;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(6)3-5(2)7;;;/h1-10,13-18,23-28H,19-22H2;2*7-12,15-18,21-28H,1-6,13-14H2;2*9-11,14H,5-8H2,1-4H3;3,6H,1-2H3;;;/q3*-2;;;;;;.
What are the key properties of bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);1-[3-[2-[4-[2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]benzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-ylbenzene-4-id-1-yl)octyl]benzene-6-id-1-yl]isoquinoline)?
bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);1-[3-[2-[4-[2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]benzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-ylbenzene-4-id-1-yl)octyl]benzene-6-id-1-yl]isoquinoline) has a molecular weight of 2677.54 g/mol, XLogP of 37.74, 45 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);1-[3-[2-[4-[2-(3-isoquinolin-1-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]benzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-ylbenzene-4-id-1-yl)octyl]benzene-6-id-1-yl]isoquinoline) is sourced from PubChem (CID 157452060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).