9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine

C89H79F6Ir2N6O4-3 — CID 162290159

IUPAC9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine
SMILESCC(=O)C=C(C)O.CC(O)=CC(C)O.CCCCC(CC)Cn1c2ccccc2c2ccc(-c3c[c-]c(-c4ccccn4)cc3)cc21.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1cccnc1.[Ir].[Ir].[c-]1cccc2c1c1ccccc1n2-c1ccccc1
InChIInChI=1S/C31H31N2.C24H14F3N2.C18H12N.C6H4F3N.C5H10O2.C5H8O2.2Ir/c1-3-5-10-23(4-2)22-33-30-13-7-6-11-27(30)28-19-18-26(21-31(28)33)24-14-16-25(17-15-24)29-12-8-9-20-32-29;25-24(26,27)17-11-12-21(28-15-17)16-10-13-23-20(14-16)19-8-4-5-9-22(19)29(23)18-6-2-1-3-7-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;7-6(8,9)5-2-1-3-10-4-5;2*1-4(6)3-5(2)7;;/h6-9,11-16,18-21,23H,3-5,10,22H2,1-2H3;1-13,15H;1-10,12-13H;1-4H;3-4,6-7H,1-2H3;3,6H,1-2H3;;/q3*-1;;;;;
InChIKeyKVZAZMMEHMYGNH-UHFFFAOYSA-N
MW1795.07 g/mol
LogP23.75
Rot. Bonds13

About 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine

9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine (PubChem CID 162290159) has the molecular formula C89H79F6Ir2N6O4-3 and a molecular weight of 1795.07 g/mol. Its IUPAC name is 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine
PubChem CID162290159
Molecular FormulaC89H79F6Ir2N6O4-3
Molecular Weight1795.07 g/mol
Exact Mass1795.53
IUPAC Name9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine
SMILESCC(=O)C=C(C)O.CC(O)=CC(C)O.CCCCC(CC)Cn1c2ccccc2c2ccc(-c3c[c-]c(-c4ccccn4)cc3)cc21.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1cccnc1.[Ir].[Ir].[c-]1cccc2c1c1ccccc1n2-c1ccccc1
InChIInChI=1S/C31H31N2.C24H14F3N2.C18H12N.C6H4F3N.C5H10O2.C5H8O2.2Ir/c1-3-5-10-23(4-2)22-33-30-13-7-6-11-27(30)28-19-18-26(21-31(28)33)24-14-16-25(17-15-24)29-12-8-9-20-32-29;25-24(26,27)17-11-12-21(28-15-17)16-10-13-23-20(14-16)19-8-4-5-9-22(19)29(23)18-6-2-1-3-7-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;7-6(8,9)5-2-1-3-10-4-5;2*1-4(6)3-5(2)7;;/h6-9,11-16,18-21,23H,3-5,10,22H2,1-2H3;1-13,15H;1-10,12-13H;1-4H;3-4,6-7H,1-2H3;3,6H,1-2H3;;/q3*-1;;;;;
InChIKeyKVZAZMMEHMYGNH-UHFFFAOYSA-N
XLogP23.75
TPSA131.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001795.07
LogP ≤ 523.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

Analyze 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine with MolForge

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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
iridium;3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;pentane-2,4-diol;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide
CID 58299274
iridium;pentane-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine
CID 59449566
iridium;pentane-2,4-diol;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide)
CID 59449600
Bis(2-[4-[2,6-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(2,7-dimethyl-9-(2-pyridin-2-ylbenzene-3-id-1-yl)carbazole);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;bis(3-methyl-2-(2-pyridin-3-ylbenzene-6-id-1-yl)pyridine);bis(2-(2-naphthalen-1-ylbenzene-6-id-1-yl)pyridine);bis(2-phenyl-3-(2,4,6-trimethylphenyl)pyridine);platinum;hexakis(platinum(2+));bis(9-(2-pyridin-2-ylbenzene-3-id-1-yl)carbazole);bis(2-[2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine);2-[2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 157352697
1-(4-fluorophenyl)-2-(oxan-4-yl)-3-pyridin-4-yl-5H-pyrrolo[3,4-f]indole;bis(2,2,2-trifluoro-1-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]ethanol)
CID 157617808
2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylquinoline;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;decakis(4-hydroxypent-3-en-2-one);decakis(iridium);2-(3-methoxybenzene-6-id-1-yl)quinoline;2-(4-methoxybenzene-6-id-1-yl)quinoline;2-(2-methylbenzene-6-id-1-yl)-4-phenylquinoline;4-methyl-2-phenylquinoline;2-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-ylpyridine;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[3-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 157894331
2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylquinoline;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;decakis(4-hydroxypent-3-en-2-one);decakis(iridium);2-(3-methoxybenzene-6-id-1-yl)quinoline;2-(4-methoxybenzene-6-id-1-yl)quinoline;2-(2-methylbenzene-6-id-1-yl)-4-phenylquinoline;4-methyl-2-phenylquinoline;2-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-ylpyridine;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline;2-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]quinoline
CID 158010827
10H-benzo[h]quinolin-10-ide;3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-hydroxypent-3-en-2-ylideneoxidanium;tetrakis(iridium);bis(3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;3-phenylisoquinoline;2-phenylpyridine
CID 158135256
1,1,1,5,5,5-Hexafluoro-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);2-[2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-methyl-4-[2-methyl-6-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;bis(3-methyl-2-(2-pyridin-3-ylbenzene-6-id-1-yl)pyridine);2-[4-[2-methyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2-naphthalen-1-ylbenzene-6-id-1-yl)pyridine);2-phenyl-3-(2,4,6-trimethylphenyl)pyridine;platinum;pentakis(platinum(2+));bis(9-(2-pyridin-2-ylbenzene-3-id-1-yl)carbazole);bis(2-[2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine);2-[2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 158391943
3-(4-carbazol-9-yl-2-pyridinyl)-5-isocyanobenzene-2-ide-1-carbonitrile;1-[2-(3-fluorobenzene-2-id-1-yl)-4-pyridinyl]-N-methylmethanamine;1-[2-(3-fluorobenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;pentakis(4-hydroxypent-3-en-2-one);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]-N,N-diphenylpyridin-4-amine;9-[2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]-4-pyridinyl]carbazole;platinum
CID 158449906
3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;9-(3-carbazol-9-ylphenyl)carbazole;4-hydroxypent-3-en-2-one;iridium;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline;2-methyl-3-pyridin-2-yl-6-(trifluoromethyl)-4H-pyridin-4-ide
CID 158677522

Frequently Asked Questions

What is the IUPAC name of 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine?
The IUPAC name of 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine (CID 162290159) is 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine.
What is the SMILES notation for 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine?
The canonical SMILES for 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine is CC(=O)C=C(C)O.CC(O)=CC(C)O.CCCCC(CC)Cn1c2ccccc2c2ccc(-c3c[c-]c(-c4ccccn4)cc3)cc21.FC(F)(F)c1ccc(-c2[c-]c3c4ccccc4n(-c4ccccc4)c3cc2)nc1.FC(F)(F)c1cccnc1.[Ir].[Ir].[c-]1cccc2c1c1ccccc1n2-c1ccccc1.
What is the InChIKey of 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine?
The InChIKey is KVZAZMMEHMYGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N2.C24H14F3N2.C18H12N.C6H4F3N.C5H10O2.C5H8O2.2Ir/c1-3-5-10-23(4-2)22-33-30-13-7-6-11-27(30)28-19-18-26(21-31(28)33)24-14-16-25(17-15-24)29-12-8-9-20-32-29;25-24(26,27)17-11-12-21(28-15-17)16-10-13-23-20(14-16)19-8-4-5-9-22(19)29(23)18-6-2-1-3-7-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;7-6(8,9)5-2-1-3-10-4-5;2*1-4(6)3-5(2)7;;/h6-9,11-16,18-21,23H,3-5,10,22H2,1-2H3;1-13,15H;1-10,12-13H;1-4H;3-4,6-7H,1-2H3;3,6H,1-2H3;;/q3*-1;;;;;.
What are the key properties of 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine?
9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine has a molecular weight of 1795.07 g/mol, XLogP of 23.75, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-ethylhexyl)-2-(4-pyridin-2-ylbenzene-5-id-1-yl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);pent-2-ene-2,4-diol;9-phenyl-4H-carbazol-4-ide;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide;3-(trifluoromethyl)pyridine is sourced from PubChem (CID 162290159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).