1,19-bis[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]-11-hydroxynonadec-10-en-9-one;1,9-bis[4-[[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]methyl]phenyl]-6-hydroxynon-5-en-4-one;6-hydroxy-1,9-bis[2-[(1-phenylisoquinolin-5-yl)methoxy]ethoxy]non-5-en-4-one;tris(iridium)

C155H156Ir3N6O10-6 — CID 159201940

IUPAC1,19-bis[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]-11-hydroxynonadec-10-en-9-one;1,9-bis[4-[[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]methyl]phenyl]-6-hydroxynon-5-en-4-one;6-hydroxy-1,9-bis[2-[(1-phenylisoquinolin-5-yl)methoxy]ethoxy]non-5-en-4-one;tris(iridium)
SMILESCc1[c-]c(-c2nccc3c(CCCCCCCCC(=O)C=C(O)CCCCCCCCc4cccc5c(-c6[c-]c(C)cc(C)c6)nccc45)cccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c(Cc4ccc(CCCC(=O)C=C(O)CCCc5ccc(Cc6cccc7c(-c8[c-]c(C)cc(C)c8)nccc67)cc5)cc4)cccc23)cc(C)c1.O=C(C=C(O)CCCOCCOCc1cccc2c(-c3[c-]cccc3)nccc12)CCCOCCOCc1cccc2c(-c3[c-]cccc3)nccc12.[Ir].[Ir].[Ir]
InChIInChI=1S/C57H52N2O2.C53H60N2O2.C45H44N2O6.3Ir/c1-38-29-39(2)32-48(31-38)56-54-15-7-11-46(52(54)25-27-58-56)35-44-21-17-42(18-22-44)9-5-13-50(60)37-51(61)14-6-10-43-19-23-45(24-20-43)36-47-12-8-16-55-53(47)26-28-59-57(55)49-33-40(3)30-41(4)34-49;1-38-31-39(2)34-44(33-38)52-50-25-17-21-42(48(50)27-29-54-52)19-13-9-5-7-11-15-23-46(56)37-47(57)24-16-12-8-6-10-14-20-43-22-18-26-51-49(43)28-30-55-53(51)45-35-40(3)32-41(4)36-45;48-38(17-9-25-50-27-29-52-32-36-15-7-19-42-40(36)21-23-46-44(42)34-11-3-1-4-12-34)31-39(49)18-10-26-51-28-30-53-33-37-16-8-20-43-41(37)22-24-47-45(43)35-13-5-2-6-14-35;;;/h7-8,11-12,15-31,33,37,60H,5-6,9-10,13-14,35-36H2,1-4H3;17-18,21-22,25-33,35,37,56H,5-16,19-20,23-24H2,1-4H3;1-8,11,13,15-16,19-24,31,48H,9-10,17-18,25-30,32-33H2;;;/q3*-2;;;
InChIKeyGAKXYPNWBDSAEW-UHFFFAOYSA-N
MW2839.64 g/mol
LogP36.75
Rot. Bonds57

About 1,19-bis[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]-11-hydroxynonadec-10-en-9-one;1,9-bis[4-[[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]methyl]phenyl]-6-hydroxynon-5-en-4-one;6-hydroxy-1,9-bis[2-[(1-phenylisoquinolin-5-yl)methoxy]ethoxy]non-5-en-4-one;tris(iridium)

1,19-bis[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]-11-hydroxynonadec-10-en-9-one;1,9-bis[4-[[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]methyl]phenyl]-6-hydroxynon-5-en-4-one;6-hydroxy-1,9-bis[2-[(1-phenylisoquinolin-5-yl)methoxy]ethoxy]non-5-en-4-one;tris(iridium) (PubChem CID 159201940) has the molecular formula C155H156Ir3N6O10-6 and a molecular weight of 2839.64 g/mol. Its IUPAC name is 1,19-bis[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]-11-hydroxynonadec-10-en-9-one;1,9-bis[4-[[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]methyl]phenyl]-6-hydroxynon-5-en-4-one;6-hydroxy-1,9-bis[2-[(1-phenylisoquinolin-5-yl)methoxy]ethoxy]non-5-en-4-one;tris(iridium).

Molecular Properties

Compound Name1,19-bis[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]-11-hydroxynonadec-10-en-9-one;1,9-bis[4-[[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]methyl]phenyl]-6-hydroxynon-5-en-4-one;6-hydroxy-1,9-bis[2-[(1-phenylisoquinolin-5-yl)methoxy]ethoxy]non-5-en-4-one;tris(iridium)
PubChem CID159201940
Molecular FormulaC155H156Ir3N6O10-6
Molecular Weight2839.64 g/mol
Exact Mass2840.08
IUPAC Name1,19-bis[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]-11-hydroxynonadec-10-en-9-one;1,9-bis[4-[[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]methyl]phenyl]-6-hydroxynon-5-en-4-one;6-hydroxy-1,9-bis[2-[(1-phenylisoquinolin-5-yl)methoxy]ethoxy]non-5-en-4-one;tris(iridium)
SMILESCc1[c-]c(-c2nccc3c(CCCCCCCCC(=O)C=C(O)CCCCCCCCc4cccc5c(-c6[c-]c(C)cc(C)c6)nccc45)cccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c(Cc4ccc(CCCC(=O)C=C(O)CCCc5ccc(Cc6cccc7c(-c8[c-]c(C)cc(C)c8)nccc67)cc5)cc4)cccc23)cc(C)c1.O=C(C=C(O)CCCOCCOCc1cccc2c(-c3[c-]cccc3)nccc12)CCCOCCOCc1cccc2c(-c3[c-]cccc3)nccc12.[Ir].[Ir].[Ir]
InChIInChI=1S/C57H52N2O2.C53H60N2O2.C45H44N2O6.3Ir/c1-38-29-39(2)32-48(31-38)56-54-15-7-11-46(52(54)25-27-58-56)35-44-21-17-42(18-22-44)9-5-13-50(60)37-51(61)14-6-10-43-19-23-45(24-20-43)36-47-12-8-16-55-53(47)26-28-59-57(55)49-33-40(3)30-41(4)34-49;1-38-31-39(2)34-44(33-38)52-50-25-17-21-42(48(50)27-29-54-52)19-13-9-5-7-11-15-23-46(56)37-47(57)24-16-12-8-6-10-14-20-43-22-18-26-51-49(43)28-30-55-53(51)45-35-40(3)32-41(4)36-45;48-38(17-9-25-50-27-29-52-32-36-15-7-19-42-40(36)21-23-46-44(42)34-11-3-1-4-12-34)31-39(49)18-10-26-51-28-30-53-33-37-16-8-20-43-41(37)22-24-47-45(43)35-13-5-2-6-14-35;;;/h7-8,11-12,15-31,33,37,60H,5-6,9-10,13-14,35-36H2,1-4H3;17-18,21-22,25-33,35,37,56H,5-16,19-20,23-24H2,1-4H3;1-8,11,13,15-16,19-24,31,48H,9-10,17-18,25-30,32-33H2;;;/q3*-2;;;
InChIKeyGAKXYPNWBDSAEW-UHFFFAOYSA-N
XLogP36.75
TPSA226.16 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds57
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002839.64
LogP ≤ 536.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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 1,19-bis[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]-11-hydroxynonadec-10-en-9-one;1,9-bis[4-[[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]methyl]phenyl]-6-hydroxynon-5-en-4-one;6-hydroxy-1,9-bis[2-[(1-phenylisoquinolin-5-yl)methoxy]ethoxy]non-5-en-4-one;tris(iridium) with MolForge

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Related Compounds

7-[2-[[1-(3,5-dimethylphenyl)isoquinolin-5-yl]methoxy]ethoxy]-4-hydroxyhept-3-en-2-one
CID 140678895
11-hydroxy-1,19-bis(1-phenylisoquinolin-5-yl)nonadec-10-en-9-one
CID 157389411
4-hydroxy-7-[2-[[1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylphenyl)ethoxy]ethoxy]ethyl]-5-methylphenyl]isoquinolin-5-yl]methoxy]ethoxy]hept-3-en-2-one
CID 140678891
4-hydroxy-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one
CID 140678913
bis(4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168745438
4-(3,5-dimethylbenzene-6-id-1-yl)-7,8-dimethylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-phenylpyridine
CID 168745358
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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-phenyl-4-[4-(6-phenyl-3-pyridinyl)butyl]isoquinoline
CID 155607609
4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;5-(2,6-dimethylphenyl)-2-phenylpyridine;(Z)-5-ethyl-4-hydroxy-5-methylhept-3-en-2-one;iridium
CID 155620564
6-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 153438250
(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
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;iridium;2-phenylpyridine
CID 155620579

Frequently Asked Questions

What is the IUPAC name of 1,19-bis[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]-11-hydroxynonadec-10-en-9-one;1,9-bis[4-[[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]methyl]phenyl]-6-hydroxynon-5-en-4-one;6-hydroxy-1,9-bis[2-[(1-phenylisoquinolin-5-yl)methoxy]ethoxy]non-5-en-4-one;tris(iridium)?
The IUPAC name of 1,19-bis[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]-11-hydroxynonadec-10-en-9-one;1,9-bis[4-[[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]methyl]phenyl]-6-hydroxynon-5-en-4-one;6-hydroxy-1,9-bis[2-[(1-phenylisoquinolin-5-yl)methoxy]ethoxy]non-5-en-4-one;tris(iridium) (CID 159201940) is 1,19-bis[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]-11-hydroxynonadec-10-en-9-one;1,9-bis[4-[[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]methyl]phenyl]-6-hydroxynon-5-en-4-one;6-hydroxy-1,9-bis[2-[(1-phenylisoquinolin-5-yl)methoxy]ethoxy]non-5-en-4-one;tris(iridium).
What is the SMILES notation for 1,19-bis[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]-11-hydroxynonadec-10-en-9-one;1,9-bis[4-[[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]methyl]phenyl]-6-hydroxynon-5-en-4-one;6-hydroxy-1,9-bis[2-[(1-phenylisoquinolin-5-yl)methoxy]ethoxy]non-5-en-4-one;tris(iridium)?
The canonical SMILES for 1,19-bis[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]-11-hydroxynonadec-10-en-9-one;1,9-bis[4-[[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]methyl]phenyl]-6-hydroxynon-5-en-4-one;6-hydroxy-1,9-bis[2-[(1-phenylisoquinolin-5-yl)methoxy]ethoxy]non-5-en-4-one;tris(iridium) is Cc1[c-]c(-c2nccc3c(CCCCCCCCC(=O)C=C(O)CCCCCCCCc4cccc5c(-c6[c-]c(C)cc(C)c6)nccc45)cccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c(Cc4ccc(CCCC(=O)C=C(O)CCCc5ccc(Cc6cccc7c(-c8[c-]c(C)cc(C)c8)nccc67)cc5)cc4)cccc23)cc(C)c1.O=C(C=C(O)CCCOCCOCc1cccc2c(-c3[c-]cccc3)nccc12)CCCOCCOCc1cccc2c(-c3[c-]cccc3)nccc12.[Ir].[Ir].[Ir].
What is the InChIKey of 1,19-bis[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]-11-hydroxynonadec-10-en-9-one;1,9-bis[4-[[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]methyl]phenyl]-6-hydroxynon-5-en-4-one;6-hydroxy-1,9-bis[2-[(1-phenylisoquinolin-5-yl)methoxy]ethoxy]non-5-en-4-one;tris(iridium)?
The InChIKey is GAKXYPNWBDSAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H52N2O2.C53H60N2O2.C45H44N2O6.3Ir/c1-38-29-39(2)32-48(31-38)56-54-15-7-11-46(52(54)25-27-58-56)35-44-21-17-42(18-22-44)9-5-13-50(60)37-51(61)14-6-10-43-19-23-45(24-20-43)36-47-12-8-16-55-53(47)26-28-59-57(55)49-33-40(3)30-41(4)34-49;1-38-31-39(2)34-44(33-38)52-50-25-17-21-42(48(50)27-29-54-52)19-13-9-5-7-11-15-23-46(56)37-47(57)24-16-12-8-6-10-14-20-43-22-18-26-51-49(43)28-30-55-53(51)45-35-40(3)32-41(4)36-45;48-38(17-9-25-50-27-29-52-32-36-15-7-19-42-40(36)21-23-46-44(42)34-11-3-1-4-12-34)31-39(49)18-10-26-51-28-30-53-33-37-16-8-20-43-41(37)22-24-47-45(43)35-13-5-2-6-14-35;;;/h7-8,11-12,15-31,33,37,60H,5-6,9-10,13-14,35-36H2,1-4H3;17-18,21-22,25-33,35,37,56H,5-16,19-20,23-24H2,1-4H3;1-8,11,13,15-16,19-24,31,48H,9-10,17-18,25-30,32-33H2;;;/q3*-2;;;.
What are the key properties of 1,19-bis[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]-11-hydroxynonadec-10-en-9-one;1,9-bis[4-[[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]methyl]phenyl]-6-hydroxynon-5-en-4-one;6-hydroxy-1,9-bis[2-[(1-phenylisoquinolin-5-yl)methoxy]ethoxy]non-5-en-4-one;tris(iridium)?
1,19-bis[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]-11-hydroxynonadec-10-en-9-one;1,9-bis[4-[[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]methyl]phenyl]-6-hydroxynon-5-en-4-one;6-hydroxy-1,9-bis[2-[(1-phenylisoquinolin-5-yl)methoxy]ethoxy]non-5-en-4-one;tris(iridium) has a molecular weight of 2839.64 g/mol, XLogP of 36.75, 57 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,19-bis[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]-11-hydroxynonadec-10-en-9-one;1,9-bis[4-[[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]methyl]phenyl]-6-hydroxynon-5-en-4-one;6-hydroxy-1,9-bis[2-[(1-phenylisoquinolin-5-yl)methoxy]ethoxy]non-5-en-4-one;tris(iridium) is sourced from PubChem (CID 159201940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).