1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[4-[3-(4-tert-butylphenyl)-5-(4-propan-2-ylphenyl)phenoxy]benzene-6-id-1-yl]isoquinoline;hexakis(iridium);pentane-2,4-diol

C250H222F12Ir6N6O3-6 — CID 157059438

IUPAC1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[4-[3-(4-tert-butylphenyl)-5-(4-propan-2-ylphenyl)phenoxy]benzene-6-id-1-yl]isoquinoline;hexakis(iridium);pentane-2,4-diol
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4ncc(C5CCCCC5)c5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)c1ccc(-c2cc(Oc3c[c-]c(-c4nccc5ccccc45)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc1.CC(O)CC(C)O.FC(F)(F)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3cc[c-]c(-c4ncc(C5CCCCC5)c5ccccc45)c3)c2)cc1.FC(F)(F)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C47H48N.C41H30F6N.2C41H38N.C40H36NO.C35H20F6N.C5H12O2.6Ir/c1-46(2,3)40-23-19-32(20-24-40)37-28-38(33-21-25-41(26-22-33)47(4,5)6)30-39(29-37)35-15-12-16-36(27-35)45-43-18-11-10-17-42(43)44(31-48-45)34-13-8-7-9-14-34;42-40(43,44)34-17-13-26(14-18-34)31-22-32(27-15-19-35(20-16-27)41(45,46)47)24-33(23-31)29-9-6-10-30(21-29)39-37-12-5-4-11-36(37)38(25-48-39)28-7-2-1-3-8-28;2*1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;1-27(2)28-10-12-29(13-11-28)33-24-34(30-14-18-35(19-15-30)40(3,4)5)26-37(25-33)42-36-20-16-32(17-21-36)39-38-9-7-6-8-31(38)22-23-41-39;36-34(37,38)30-12-8-22(9-13-30)27-19-28(23-10-14-31(15-11-23)35(39,40)41)21-29(20-27)25-5-3-6-26(18-25)33-32-7-2-1-4-24(32)16-17-42-33;1-4(6)3-5(2)7;;;;;;/h10-12,15,17-31,34H,7-9,13-14H2,1-6H3;4-6,9,11-25,28H,1-3,7-8H2;2*7-11,13-27H,1-6H3;6-16,18-27H,1-5H3;1-5,7-21H;4-7H,3H2,1-2H3;;;;;;/q6*-1;;;;;;;
InChIKeyXPJJCNBBBLYJLS-UHFFFAOYSA-N
MW4739.84 g/mol
LogP70.84
Rot. Bonds30

About 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[4-[3-(4-tert-butylphenyl)-5-(4-propan-2-ylphenyl)phenoxy]benzene-6-id-1-yl]isoquinoline;hexakis(iridium);pentane-2,4-diol

1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[4-[3-(4-tert-butylphenyl)-5-(4-propan-2-ylphenyl)phenoxy]benzene-6-id-1-yl]isoquinoline;hexakis(iridium);pentane-2,4-diol (PubChem CID 157059438) has the molecular formula C250H222F12Ir6N6O3-6 and a molecular weight of 4739.84 g/mol. Its IUPAC name is 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[4-[3-(4-tert-butylphenyl)-5-(4-propan-2-ylphenyl)phenoxy]benzene-6-id-1-yl]isoquinoline;hexakis(iridium);pentane-2,4-diol.

Molecular Properties

Compound Name1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[4-[3-(4-tert-butylphenyl)-5-(4-propan-2-ylphenyl)phenoxy]benzene-6-id-1-yl]isoquinoline;hexakis(iridium);pentane-2,4-diol
PubChem CID157059438
Molecular FormulaC250H222F12Ir6N6O3-6
Molecular Weight4739.84 g/mol
Exact Mass4741.50
IUPAC Name1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[4-[3-(4-tert-butylphenyl)-5-(4-propan-2-ylphenyl)phenoxy]benzene-6-id-1-yl]isoquinoline;hexakis(iridium);pentane-2,4-diol
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4ncc(C5CCCCC5)c5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)c1ccc(-c2cc(Oc3c[c-]c(-c4nccc5ccccc45)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc1.CC(O)CC(C)O.FC(F)(F)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3cc[c-]c(-c4ncc(C5CCCCC5)c5ccccc45)c3)c2)cc1.FC(F)(F)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C47H48N.C41H30F6N.2C41H38N.C40H36NO.C35H20F6N.C5H12O2.6Ir/c1-46(2,3)40-23-19-32(20-24-40)37-28-38(33-21-25-41(26-22-33)47(4,5)6)30-39(29-37)35-15-12-16-36(27-35)45-43-18-11-10-17-42(43)44(31-48-45)34-13-8-7-9-14-34;42-40(43,44)34-17-13-26(14-18-34)31-22-32(27-15-19-35(20-16-27)41(45,46)47)24-33(23-31)29-9-6-10-30(21-29)39-37-12-5-4-11-36(37)38(25-48-39)28-7-2-1-3-8-28;2*1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;1-27(2)28-10-12-29(13-11-28)33-24-34(30-14-18-35(19-15-30)40(3,4)5)26-37(25-33)42-36-20-16-32(17-21-36)39-38-9-7-6-8-31(38)22-23-41-39;36-34(37,38)30-12-8-22(9-13-30)27-19-28(23-10-14-31(15-11-23)35(39,40)41)21-29(20-27)25-5-3-6-26(18-25)33-32-7-2-1-4-24(32)16-17-42-33;1-4(6)3-5(2)7;;;;;;/h10-12,15,17-31,34H,7-9,13-14H2,1-6H3;4-6,9,11-25,28H,1-3,7-8H2;2*7-11,13-27H,1-6H3;6-16,18-27H,1-5H3;1-5,7-21H;4-7H,3H2,1-2H3;;;;;;/q6*-1;;;;;;;
InChIKeyXPJJCNBBBLYJLS-UHFFFAOYSA-N
XLogP70.84
TPSA127.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms277
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004739.84
LogP ≤ 570.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[4-[3-(4-tert-butylphenyl)-5-(4-propan-2-ylphenyl)phenoxy]benzene-6-id-1-yl]isoquinoline;hexakis(iridium);pentane-2,4-diol with MolForge

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Related Compounds

1-[4-[3,5-Bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]benzene-6-id-1-yl]isoquinoline;iridium
CID 59512965
4-tert-butyl-2-[6,9-dimethyl-2-[3-pyridin-2-yloxy-5-(trifluoromethyl)benzene-2-id-1-yl]-1H-fluoren-1-id-9-yl]pyridine;4-tert-butyl-2-[3-(8-methyl-5-pyridin-2-yl-4H-benzo[b]phosphindol-4-id-3-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]oxypyridine;2-[6-deuterio-2-(3-deuterio-5-pyridin-2-yloxybenzene-6-id-1-yl)-9-methyl-1H-fluoren-1-id-9-yl]-4-methylpyridine;bis(2-[6,9-dimethyl-2-(3-methyl-5-pyridin-2-yloxybenzene-6-id-1-yl)-1H-fluoren-1-id-9-yl]-4-methylpyridine);2-[3-fluoro-5-(8-fluoro-5-pyridin-2-yl-4H-benzo[b]phosphindol-4-id-3-yl)benzene-6-id-1-yl]oxy-4-methoxypyridine;hexakis(platinum(2+))
CID 157508125
3-Tert-butyl-2-(2,4-difluorophenoxy)pyridine;3-tert-butyl-2-(2,3-dimethylphenoxy)pyridine;2-tert-butyl-6-ethylpyridine;3-tert-butyl-2-(2-fluorophenoxy)pyridine;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-phenylpyridine;2-tert-butyl-5-(trifluoromethyl)pyridine;2-tert-butyl-6-(trifluoromethyl)pyridine
CID 157586124
3-Tert-butyl-2-(2,3-dimethylphenoxy)pyridine;2-tert-butyl-6-ethylpyridine;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-phenylpyridine;5-tert-butyl-2-propan-2-ylpyridine;2-tert-butyl-5-(trifluoromethyl)pyridine;2-tert-butyl-6-(trifluoromethyl)pyridine
CID 157636226
2-deuterio-6-[9-methyl-2-(3-pyridin-2-yloxybenzene-2-id-1-yl)-1H-fluoren-1-id-9-yl]pyridine;3-deuterio-2-[9-methyl-2-(3-pyridin-2-yloxybenzene-2-id-1-yl)-1H-fluoren-1-id-9-yl]pyridine;4-deuterio-2-[9-methyl-2-(3-pyridin-2-yloxybenzene-2-id-1-yl)-1H-fluoren-1-id-9-yl]pyridine;5-deuterio-2-[9-methyl-2-(3-pyridin-2-yloxybenzene-2-id-1-yl)-1H-fluoren-1-id-9-yl]pyridine;2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b]phosphindol-4-id-3-yl]benzene-2-id-1-yl]oxy-3-(trifluoromethyl)pyridine;2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b]phosphindol-4-id-3-yl]benzene-2-id-1-yl]oxy-4-(trifluoromethyl)pyridine;hexakis(platinum(2+))
CID 157739807
3-Tert-butyl-2-(2,3-dimethylphenoxy)pyridine;2-tert-butyl-6-ethylpyridine;2-tert-butyl-5-phenylpyridine;5-tert-butyl-2-propan-2-ylpyridine;2-tert-butyl-6-(trifluoromethyl)pyridine
CID 157779080
2-fluoro-4-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;2-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;3-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;4-[3-(1H-isoindol-5-yl)-2-pyridinyl]benzonitrile;5-[2-(3-methoxyphenyl)-3-pyridinyl]-1H-isoindole;5-[2-(6-methyl-2-pyridinyl)-3-pyridinyl]-1H-isoindole;5-[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-isoindole
CID 157803903
2',7'-bis(2-methylbutoxy)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2',7'-bis(trifluoromethyl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2',7'-difluorospiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];tetrakis(iridium);2'-(2-methylbutyl)-7'-pentan-2-ylspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene]
CID 158071499
8-Fluoro-4-(3-isocyanobenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-isocyanobenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;4-(4-isocyanobenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;8-methoxy-4-phenylbenzo[f]isoquinoline
CID 158144809
1-Methoxy-6-(methoxymethyl)-4-propan-2-ylisoquinoline;6-(methoxymethyl)-1-methyl-4-propan-2-ylisoquinoline;6-(methoxymethyl)-4-propan-2-ylisoquinoline;6-(methoxymethyl)-4-propan-2-yl-1-(trifluoromethyl)isoquinoline;1-propan-2-ylnaphthalene
CID 158284010
Tris(2-(4-fluorobenzene-6-id-1-yl)pyridine);tetrakis(iridium);tris(1-(4-phenoxybenzene-6-id-1-yl)isoquinoline);tris(2-phenyl-5-(trifluoromethyl)pyridine);tris(2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridine)
CID 158520058
2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline
CID 158562228

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[4-[3-(4-tert-butylphenyl)-5-(4-propan-2-ylphenyl)phenoxy]benzene-6-id-1-yl]isoquinoline;hexakis(iridium);pentane-2,4-diol?
The IUPAC name of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[4-[3-(4-tert-butylphenyl)-5-(4-propan-2-ylphenyl)phenoxy]benzene-6-id-1-yl]isoquinoline;hexakis(iridium);pentane-2,4-diol (CID 157059438) is 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[4-[3-(4-tert-butylphenyl)-5-(4-propan-2-ylphenyl)phenoxy]benzene-6-id-1-yl]isoquinoline;hexakis(iridium);pentane-2,4-diol.
What is the SMILES notation for 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[4-[3-(4-tert-butylphenyl)-5-(4-propan-2-ylphenyl)phenoxy]benzene-6-id-1-yl]isoquinoline;hexakis(iridium);pentane-2,4-diol?
The canonical SMILES for 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[4-[3-(4-tert-butylphenyl)-5-(4-propan-2-ylphenyl)phenoxy]benzene-6-id-1-yl]isoquinoline;hexakis(iridium);pentane-2,4-diol is CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4ncc(C5CCCCC5)c5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)c1ccc(-c2cc(Oc3c[c-]c(-c4nccc5ccccc45)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc1.CC(O)CC(C)O.FC(F)(F)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3cc[c-]c(-c4ncc(C5CCCCC5)c5ccccc45)c3)c2)cc1.FC(F)(F)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[4-[3-(4-tert-butylphenyl)-5-(4-propan-2-ylphenyl)phenoxy]benzene-6-id-1-yl]isoquinoline;hexakis(iridium);pentane-2,4-diol?
The InChIKey is XPJJCNBBBLYJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48N.C41H30F6N.2C41H38N.C40H36NO.C35H20F6N.C5H12O2.6Ir/c1-46(2,3)40-23-19-32(20-24-40)37-28-38(33-21-25-41(26-22-33)47(4,5)6)30-39(29-37)35-15-12-16-36(27-35)45-43-18-11-10-17-42(43)44(31-48-45)34-13-8-7-9-14-34;42-40(43,44)34-17-13-26(14-18-34)31-22-32(27-15-19-35(20-16-27)41(45,46)47)24-33(23-31)29-9-6-10-30(21-29)39-37-12-5-4-11-36(37)38(25-48-39)28-7-2-1-3-8-28;2*1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;1-27(2)28-10-12-29(13-11-28)33-24-34(30-14-18-35(19-15-30)40(3,4)5)26-37(25-33)42-36-20-16-32(17-21-36)39-38-9-7-6-8-31(38)22-23-41-39;36-34(37,38)30-12-8-22(9-13-30)27-19-28(23-10-14-31(15-11-23)35(39,40)41)21-29(20-27)25-5-3-6-26(18-25)33-32-7-2-1-4-24(32)16-17-42-33;1-4(6)3-5(2)7;;;;;;/h10-12,15,17-31,34H,7-9,13-14H2,1-6H3;4-6,9,11-25,28H,1-3,7-8H2;2*7-11,13-27H,1-6H3;6-16,18-27H,1-5H3;1-5,7-21H;4-7H,3H2,1-2H3;;;;;;/q6*-1;;;;;;;.
What are the key properties of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[4-[3-(4-tert-butylphenyl)-5-(4-propan-2-ylphenyl)phenoxy]benzene-6-id-1-yl]isoquinoline;hexakis(iridium);pentane-2,4-diol?
1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[4-[3-(4-tert-butylphenyl)-5-(4-propan-2-ylphenyl)phenoxy]benzene-6-id-1-yl]isoquinoline;hexakis(iridium);pentane-2,4-diol has a molecular weight of 4739.84 g/mol, XLogP of 70.84, 30 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;bis(1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline);1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]-4-cyclohexylisoquinoline;1-[3-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;1-[4-[3-(4-tert-butylphenyl)-5-(4-propan-2-ylphenyl)phenoxy]benzene-6-id-1-yl]isoquinoline;hexakis(iridium);pentane-2,4-diol is sourced from PubChem (CID 157059438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).