iridium;[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline

C107H123IrN3O-2 — CID 59273738

IUPACiridium;[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(C(=O)c4ccc[n-]4)cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(N(c7ccc(C)cc7)C7C=CC(C(C)C)=CC7)cc6)ccc4-5)c3)cc21.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C92H114N2O.C15H10N.Ir/c1-9-13-17-21-25-29-55-91(56-30-26-22-18-14-10-2)85-60-69(8)37-51-81(85)82-53-43-73(65-87(82)91)75-61-76(63-77(62-75)90(95)89-34-33-59-93-89)74-44-54-84-83-52-42-72(64-86(83)92(88(84)66-74,57-31-27-23-19-15-11-3)58-32-28-24-20-16-12-4)71-40-49-80(50-41-71)94(78-45-35-68(7)36-46-78)79-47-38-70(39-48-79)67(5)6;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h33-47,49-54,59-67,79H,9-32,48,55-58H2,1-8H3,(H,93,95);1-7,9-11H;/q;-1;/p-1
InChIKeyJLDVSIKYQODCPL-UHFFFAOYSA-M
MW1659.40 g/mol
LogP30.78
Rot. Bonds38

About iridium;[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline

iridium;[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline (PubChem CID 59273738) has the molecular formula C107H123IrN3O-2 and a molecular weight of 1659.40 g/mol. Its IUPAC name is iridium;[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline.

Molecular Properties

Compound Nameiridium;[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline
PubChem CID59273738
Molecular FormulaC107H123IrN3O-2
Molecular Weight1659.40 g/mol
Exact Mass1658.93
IUPAC Nameiridium;[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(C(=O)c4ccc[n-]4)cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(N(c7ccc(C)cc7)C7C=CC(C(C)C)=CC7)cc6)ccc4-5)c3)cc21.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C92H114N2O.C15H10N.Ir/c1-9-13-17-21-25-29-55-91(56-30-26-22-18-14-10-2)85-60-69(8)37-51-81(85)82-53-43-73(65-87(82)91)75-61-76(63-77(62-75)90(95)89-34-33-59-93-89)74-44-54-84-83-52-42-72(64-86(83)92(88(84)66-74,57-31-27-23-19-15-11-3)58-32-28-24-20-16-12-4)71-40-49-80(50-41-71)94(78-45-35-68(7)36-46-78)79-47-38-70(39-48-79)67(5)6;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h33-47,49-54,59-67,79H,9-32,48,55-58H2,1-8H3,(H,93,95);1-7,9-11H;/q;-1;/p-1
InChIKeyJLDVSIKYQODCPL-UHFFFAOYSA-M
XLogP30.78
TPSA47.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001659.40
LogP ≤ 530.78
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'}

Analyze iridium;[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline with MolForge

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Related Compounds

[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-(1H-pyrrol-2-yl)methanone
CID 59273739
[3-[7-[4-(N-(4-butan-2-ylphenyl)-4-methylanilino)phenyl]-9,9-dioctylfluoren-2-yl]-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-(1H-pyrrol-2-yl)methanone
CID 59302115
azane;iridium;2-(7-methyl-9,9-dioctylfluoren-2-yl)-4-[7-(4-methyl-2-pyridinyl)-9,9-dioctyl-6H-fluoren-6-id-2-yl]pyridine;bis(2-phenylpyridine)
CID 59254104
2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[4-(4-methylphenyl)phenyl]phenyl]-1,10-phenanthroline;2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[4-(4-methylphenyl)phenyl]phenyl]triphenylene;4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]-2-triphenylen-2-ylpyrimidine
CID 161323168
14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine
CID 58713545
2-[3-acenaphthylen-4-yl-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene
CID 140686909
2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine
CID 118345393
2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-(4-methylphenyl)phenyl]pyrimidine
CID 118345693
2-[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-9,9-dioctylfluoren-2-yl]phenyl]triphenylene
CID 140686917
2-[3-(2,5-diphenylphenyl)-5-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-7-[3-[2-(3-methylphenyl)phenyl]phenyl]-9,9-dioctylfluorene
CID 140686916
2-[3-(2,5-diphenylphenyl)-5-[3-[2-(3-methylphenyl)phenyl]phenyl]phenyl]-7-methyl-9,9-dioctylfluorene
CID 123179405
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradec-11-enyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradec-3-ene-2,4-diol;bis(iridium);2-phenylpyridine
CID 162290466

Frequently Asked Questions

What is the IUPAC name of iridium;[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline?
The IUPAC name of iridium;[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline (CID 59273738) is iridium;[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline.
What is the SMILES notation for iridium;[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline?
The canonical SMILES for iridium;[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(C(=O)c4ccc[n-]4)cc(-c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(-c6ccc(N(c7ccc(C)cc7)C7C=CC(C(C)C)=CC7)cc6)ccc4-5)c3)cc21.[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of iridium;[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline?
The InChIKey is JLDVSIKYQODCPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C92H114N2O.C15H10N.Ir/c1-9-13-17-21-25-29-55-91(56-30-26-22-18-14-10-2)85-60-69(8)37-51-81(85)82-53-43-73(65-87(82)91)75-61-76(63-77(62-75)90(95)89-34-33-59-93-89)74-44-54-84-83-52-42-72(64-86(83)92(88(84)66-74,57-31-27-23-19-15-11-3)58-32-28-24-20-16-12-4)71-40-49-80(50-41-71)94(78-45-35-68(7)36-46-78)79-47-38-70(39-48-79)67(5)6;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h33-47,49-54,59-67,79H,9-32,48,55-58H2,1-8H3,(H,93,95);1-7,9-11H;/q;-1;/p-1.
What are the key properties of iridium;[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline?
iridium;[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline has a molecular weight of 1659.40 g/mol, XLogP of 30.78, 38 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;[3-(7-methyl-9,9-dioctylfluoren-2-yl)-5-[7-[4-(4-methyl-N-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-pyrrol-1-id-2-ylmethanone;1-phenylisoquinoline is sourced from PubChem (CID 59273738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).