bis(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);(Z)-4-hydroxypent-3-en-2-one;iridium

C113H84IrN6O2-2 — CID 139253775

IUPACbis(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc2c(cc1-c1ccccn1)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2.[c-]1cc2c(cc1-c1ccccn1)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2
InChIInChI=1S/2C54H38N3.C5H8O2.Ir/c2*1-5-17-43(18-6-1)56(44-19-7-2-8-20-44)47-33-29-41(30-34-47)54(42-31-35-48(36-32-42)57(45-21-9-3-10-22-45)46-23-11-4-12-24-46)51-26-14-13-25-49(51)50-37-28-40(39-52(50)54)53-27-15-16-38-55-53;1-4(6)3-5(2)7;/h2*1-27,29-39H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyQODCYQGLZVQCDN-DVACKJPTSA-N
MW1750.17 g/mol
LogP28.74
Rot. Bonds19

About bis(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 139253775) has the molecular formula C113H84IrN6O2-2 and a molecular weight of 1750.17 g/mol. Its IUPAC name is bis(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Namebis(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID139253775
Molecular FormulaC113H84IrN6O2-2
Molecular Weight1750.17 g/mol
Exact Mass1749.63
IUPAC Namebis(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc2c(cc1-c1ccccn1)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2.[c-]1cc2c(cc1-c1ccccn1)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2
InChIInChI=1S/2C54H38N3.C5H8O2.Ir/c2*1-5-17-43(18-6-1)56(44-19-7-2-8-20-44)47-33-29-41(30-34-47)54(42-31-35-48(36-32-42)57(45-21-9-3-10-22-45)46-23-11-4-12-24-46)51-26-14-13-25-49(51)50-37-28-40(39-52(50)54)53-27-15-16-38-55-53;1-4(6)3-5(2)7;/h2*1-27,29-39H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyQODCYQGLZVQCDN-DVACKJPTSA-N
XLogP28.74
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001750.17
LogP ≤ 528.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)
CID 139253798
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)
CID 58224575
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)
CID 58224647
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59356180
(Z)-1-[2-[3,5-bis[2-(4,6-diphenylpyridin-3-yl)phenyl]phenyl]phenyl]-6,6,6-trifluoro-5-hydroxyhex-4-en-3-one
CID 137457137
(E)-1-[2-[3,5-bis[2-(4,6-diphenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-fluoro-5-hydroxyhex-4-en-3-one
CID 137457138
5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)
CID 149168867
4-hydroxypent-3-en-2-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)
CID 152985500
2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 153311973
(Z)-1-[2-[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-4-phenyl-3-pyridinyl]phenyl]phenyl]phenyl]-6,6,6-trifluoro-5-hydroxyhex-4-en-3-one
CID 156372186
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2-methylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 156665449
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2,2-dimethylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 156665467

Frequently Asked Questions

What is the IUPAC name of bis(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of bis(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 139253775) is bis(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for bis(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for bis(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.[Ir].[c-]1cc2c(cc1-c1ccccn1)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2.[c-]1cc2c(cc1-c1ccccn1)C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1ccccc1-2.
What is the InChIKey of bis(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is QODCYQGLZVQCDN-DVACKJPTSA-N. The full InChI is InChI=1S/2C54H38N3.C5H8O2.Ir/c2*1-5-17-43(18-6-1)56(44-19-7-2-8-20-44)47-33-29-41(30-34-47)54(42-31-35-48(36-32-42)57(45-21-9-3-10-22-45)46-23-11-4-12-24-46)51-26-14-13-25-49(51)50-37-28-40(39-52(50)54)53-27-15-16-38-55-53;1-4(6)3-5(2)7;/h2*1-27,29-39H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of bis(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);(Z)-4-hydroxypent-3-en-2-one;iridium?
bis(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 1750.17 g/mol, XLogP of 28.74, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 139253775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).