[4-[9,9-dioctyl-7-[4-(pyrrol-1-ide-2-carbonyl)phenyl]fluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;iridium(3+);2-methanidyl-1-(2-methanidylphenyl)isoquinolin-2-ium;1-phenylisoquinoline

C83H78Ir2N4O2- — CID 59253907

IUPAC[4-[9,9-dioctyl-7-[4-(pyrrol-1-ide-2-carbonyl)phenyl]fluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;iridium(3+);2-methanidyl-1-(2-methanidylphenyl)isoquinolin-2-ium;1-phenylisoquinoline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C(=O)c4ccc[n-]4)cc3)ccc2-c2ccc(-c3ccc(C(=O)c4ccc[n-]4)cc3)cc21.[CH2-]c1ccccc1-c1c2ccccc2cc[n+]1[CH2-].[Ir+3].[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C51H56N2O2.C17H14N.C15H10N.2Ir/c1-3-5-7-9-11-13-31-51(32-14-12-10-8-6-4-2)45-35-41(37-19-23-39(24-20-37)49(54)47-17-15-33-52-47)27-29-43(45)44-30-28-42(36-46(44)51)38-21-25-40(26-22-38)50(55)48-18-16-34-53-48;1-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)11-12-18(17)2;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;;/h15-30,33-36H,3-14,31-32H2,1-2H3,(H2,52,53,54,55);3-12H,1-2H2;1-7,9-11H;;/q;2*-1;;+3/p-2
InChIKeyQESUBJYPUSBTCS-UHFFFAOYSA-L
MW1548.00 g/mol
LogP20.48
Rot. Bonds22

About [4-[9,9-dioctyl-7-[4-(pyrrol-1-ide-2-carbonyl)phenyl]fluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;iridium(3+);2-methanidyl-1-(2-methanidylphenyl)isoquinolin-2-ium;1-phenylisoquinoline

[4-[9,9-dioctyl-7-[4-(pyrrol-1-ide-2-carbonyl)phenyl]fluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;iridium(3+);2-methanidyl-1-(2-methanidylphenyl)isoquinolin-2-ium;1-phenylisoquinoline (PubChem CID 59253907) has the molecular formula C83H78Ir2N4O2- and a molecular weight of 1548.00 g/mol. Its IUPAC name is [4-[9,9-dioctyl-7-[4-(pyrrol-1-ide-2-carbonyl)phenyl]fluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;iridium(3+);2-methanidyl-1-(2-methanidylphenyl)isoquinolin-2-ium;1-phenylisoquinoline.

Molecular Properties

Compound Name[4-[9,9-dioctyl-7-[4-(pyrrol-1-ide-2-carbonyl)phenyl]fluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;iridium(3+);2-methanidyl-1-(2-methanidylphenyl)isoquinolin-2-ium;1-phenylisoquinoline
PubChem CID59253907
Molecular FormulaC83H78Ir2N4O2-
Molecular Weight1548.00 g/mol
Exact Mass1548.54
IUPAC Name[4-[9,9-dioctyl-7-[4-(pyrrol-1-ide-2-carbonyl)phenyl]fluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;iridium(3+);2-methanidyl-1-(2-methanidylphenyl)isoquinolin-2-ium;1-phenylisoquinoline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C(=O)c4ccc[n-]4)cc3)ccc2-c2ccc(-c3ccc(C(=O)c4ccc[n-]4)cc3)cc21.[CH2-]c1ccccc1-c1c2ccccc2cc[n+]1[CH2-].[Ir+3].[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C51H56N2O2.C17H14N.C15H10N.2Ir/c1-3-5-7-9-11-13-31-51(32-14-12-10-8-6-4-2)45-35-41(37-19-23-39(24-20-37)49(54)47-17-15-33-52-47)27-29-43(45)44-30-28-42(36-46(44)51)38-21-25-40(26-22-38)50(55)48-18-16-34-53-48;1-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)11-12-18(17)2;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;;/h15-30,33-36H,3-14,31-32H2,1-2H3,(H2,52,53,54,55);3-12H,1-2H2;1-7,9-11H;;/q;2*-1;;+3/p-2
InChIKeyQESUBJYPUSBTCS-UHFFFAOYSA-L
XLogP20.48
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001548.00
LogP ≤ 520.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[9,9-dioctyl-7-[4-(pyrrol-1-ide-2-carbonyl)phenyl]fluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;iridium(3+);2-methanidyl-1-(2-methanidylphenyl)isoquinolin-2-ium;1-phenylisoquinoline?
The IUPAC name of [4-[9,9-dioctyl-7-[4-(pyrrol-1-ide-2-carbonyl)phenyl]fluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;iridium(3+);2-methanidyl-1-(2-methanidylphenyl)isoquinolin-2-ium;1-phenylisoquinoline (CID 59253907) is [4-[9,9-dioctyl-7-[4-(pyrrol-1-ide-2-carbonyl)phenyl]fluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;iridium(3+);2-methanidyl-1-(2-methanidylphenyl)isoquinolin-2-ium;1-phenylisoquinoline.
What is the SMILES notation for [4-[9,9-dioctyl-7-[4-(pyrrol-1-ide-2-carbonyl)phenyl]fluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;iridium(3+);2-methanidyl-1-(2-methanidylphenyl)isoquinolin-2-ium;1-phenylisoquinoline?
The canonical SMILES for [4-[9,9-dioctyl-7-[4-(pyrrol-1-ide-2-carbonyl)phenyl]fluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;iridium(3+);2-methanidyl-1-(2-methanidylphenyl)isoquinolin-2-ium;1-phenylisoquinoline is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(C(=O)c4ccc[n-]4)cc3)ccc2-c2ccc(-c3ccc(C(=O)c4ccc[n-]4)cc3)cc21.[CH2-]c1ccccc1-c1c2ccccc2cc[n+]1[CH2-].[Ir+3].[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of [4-[9,9-dioctyl-7-[4-(pyrrol-1-ide-2-carbonyl)phenyl]fluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;iridium(3+);2-methanidyl-1-(2-methanidylphenyl)isoquinolin-2-ium;1-phenylisoquinoline?
The InChIKey is QESUBJYPUSBTCS-UHFFFAOYSA-L. The full InChI is InChI=1S/C51H56N2O2.C17H14N.C15H10N.2Ir/c1-3-5-7-9-11-13-31-51(32-14-12-10-8-6-4-2)45-35-41(37-19-23-39(24-20-37)49(54)47-17-15-33-52-47)27-29-43(45)44-30-28-42(36-46(44)51)38-21-25-40(26-22-38)50(55)48-18-16-34-53-48;1-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)11-12-18(17)2;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;;/h15-30,33-36H,3-14,31-32H2,1-2H3,(H2,52,53,54,55);3-12H,1-2H2;1-7,9-11H;;/q;2*-1;;+3/p-2.
What are the key properties of [4-[9,9-dioctyl-7-[4-(pyrrol-1-ide-2-carbonyl)phenyl]fluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;iridium(3+);2-methanidyl-1-(2-methanidylphenyl)isoquinolin-2-ium;1-phenylisoquinoline?
[4-[9,9-dioctyl-7-[4-(pyrrol-1-ide-2-carbonyl)phenyl]fluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;iridium(3+);2-methanidyl-1-(2-methanidylphenyl)isoquinolin-2-ium;1-phenylisoquinoline has a molecular weight of 1548.00 g/mol, XLogP of 20.48, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9,9-dioctyl-7-[4-(pyrrol-1-ide-2-carbonyl)phenyl]fluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;iridium;iridium(3+);2-methanidyl-1-(2-methanidylphenyl)isoquinolin-2-ium;1-phenylisoquinoline is sourced from PubChem (CID 59253907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).