(E)-5-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-1-hydroxypent-3-en-2-one;iridium(3+);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-3-phenyl-1-[4-phenyl-3-(1,1,1-trifluoropropan-2-yl)benzene-6-id-1-yl]prop-2-enylidene]azanide;hydrate

C89H71F6IrN2O4 — CID 59027626

IUPAC(E)-5-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-1-hydroxypent-3-en-2-one;iridium(3+);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-3-phenyl-1-[4-phenyl-3-(1,1,1-trifluoropropan-2-yl)benzene-6-id-1-yl]prop-2-enylidene]azanide;hydrate
SMILESCC(c1cc(C(=[N-])/C=C\c2ccccc2)[c-]cc1-c1ccccc1)C(F)(F)F.CC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(OC/C=C/C(=O)CO)cc5)ccc3-4)cc21.O.[Ir+3]
InChIInChI=1S/C41H36O3.C24H15F3N.C24H18F3N.Ir.H2O/c1-40(2)36-10-6-5-9-32(36)33-19-14-28(23-37(33)40)29-15-20-35-34-18-13-27(22-38(34)41(3,4)39(35)24-29)26-11-16-31(17-12-26)44-21-7-8-30(43)25-42;1-23(24(25,26)27)19-8-4-3-7-17(19)18-12-10-16(14-20(18)23)22-13-11-15-6-2-5-9-21(15)28-22;1-17(24(25,26)27)22-16-20(13-14-21(22)19-10-6-3-7-11-19)23(28)15-12-18-8-4-2-5-9-18;;/h5-20,22-24,42H,21,25H2,1-4H3;2-9,11-14H,1H3;2-12,14-17H,1H3;;1H2/q;-1;-2;+3;/b8-7+;;15-12-;;
InChIKeyCJIJKGRNDQSINK-OJKLSDEISA-N
MW1538.76 g/mol
LogP21.74
Rot. Bonds13

About (E)-5-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-1-hydroxypent-3-en-2-one;iridium(3+);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-3-phenyl-1-[4-phenyl-3-(1,1,1-trifluoropropan-2-yl)benzene-6-id-1-yl]prop-2-enylidene]azanide;hydrate

(E)-5-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-1-hydroxypent-3-en-2-one;iridium(3+);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-3-phenyl-1-[4-phenyl-3-(1,1,1-trifluoropropan-2-yl)benzene-6-id-1-yl]prop-2-enylidene]azanide;hydrate (PubChem CID 59027626) has the molecular formula C89H71F6IrN2O4 and a molecular weight of 1538.76 g/mol. Its IUPAC name is (E)-5-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-1-hydroxypent-3-en-2-one;iridium(3+);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-3-phenyl-1-[4-phenyl-3-(1,1,1-trifluoropropan-2-yl)benzene-6-id-1-yl]prop-2-enylidene]azanide;hydrate.

Molecular Properties

Compound Name(E)-5-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-1-hydroxypent-3-en-2-one;iridium(3+);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-3-phenyl-1-[4-phenyl-3-(1,1,1-trifluoropropan-2-yl)benzene-6-id-1-yl]prop-2-enylidene]azanide;hydrate
PubChem CID59027626
Molecular FormulaC89H71F6IrN2O4
Molecular Weight1538.76 g/mol
Exact Mass1538.49
IUPAC Name(E)-5-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-1-hydroxypent-3-en-2-one;iridium(3+);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-3-phenyl-1-[4-phenyl-3-(1,1,1-trifluoropropan-2-yl)benzene-6-id-1-yl]prop-2-enylidene]azanide;hydrate
SMILESCC(c1cc(C(=[N-])/C=C\c2ccccc2)[c-]cc1-c1ccccc1)C(F)(F)F.CC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(OC/C=C/C(=O)CO)cc5)ccc3-4)cc21.O.[Ir+3]
InChIInChI=1S/C41H36O3.C24H15F3N.C24H18F3N.Ir.H2O/c1-40(2)36-10-6-5-9-32(36)33-19-14-28(23-37(33)40)29-15-20-35-34-18-13-27(22-38(34)41(3,4)39(35)24-29)26-11-16-31(17-12-26)44-21-7-8-30(43)25-42;1-23(24(25,26)27)19-8-4-3-7-17(19)18-12-10-16(14-20(18)23)22-13-11-15-6-2-5-9-21(15)28-22;1-17(24(25,26)27)22-16-20(13-14-21(22)19-10-6-3-7-11-19)23(28)15-12-18-8-4-2-5-9-18;;/h5-20,22-24,42H,21,25H2,1-4H3;2-9,11-14H,1H3;2-12,14-17H,1H3;;1H2/q;-1;-2;+3;/b8-7+;;15-12-;;
InChIKeyCJIJKGRNDQSINK-OJKLSDEISA-N
XLogP21.74
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001538.76
LogP ≤ 521.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

9-(9,9-Dimethylfluoren-2-yl)-10-(4-methoxyphenyl)-2-phenylanthracene;9-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]acridine;9-(9,9-dimethylfluoren-2-yl)-2-phenyl-10-[4-(trifluoromethyl)phenyl]anthracene
CID 157065047
9-(9,9-Dimethylfluoren-2-yl)-10-(4-methoxyphenyl)-2-naphthalen-1-ylanthracene;9-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]acridine;9-(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-yl-10-[4-(trifluoromethyl)phenyl]anthracene
CID 157089477
9-[3-(9,9-Dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]acridine;2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethylfluoren-3-yl)-10-(4-methoxyphenyl)anthracene;2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethylfluoren-3-yl)-10-[4-(trifluoromethyl)phenyl]anthracene
CID 157182019
2-[10-(dicyanomethylidene)-2,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]propanedinitrile;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypentan-2-one;iridium;molecular hydrogen;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;hydroiodide
CID 157799109
9-[3-(9,9-Dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]acridine;2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethylfluoren-4-yl)-10-(4-methoxyphenyl)anthracene;2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethylfluoren-4-yl)-10-[4-(trifluoromethyl)phenyl]anthracene
CID 158924372
N-[4-[6-[4-(4-butan-2-ylphenoxy)butyl]-9-phenylcarbazol-3-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine;N-[4-[6-[4-(4-butan-2-ylphenoxy)-1,1,2,2,3,3,4,4-octafluorobutyl]-9-phenylcarbazol-3-yl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 159915230
9-(9,9-Dimethylfluoren-3-yl)-10-(4-methoxyphenyl)-2-phenylanthracene;9-[10-(9,9-dimethylfluoren-3-yl)-3-phenylanthracen-9-yl]acridine;9-(9,9-dimethylfluoren-3-yl)-2-phenyl-10-[4-(trifluoromethyl)phenyl]anthracene
CID 160172916
9-(9,9-Dimethylfluoren-3-yl)-10-(4-methoxyphenyl)-2-naphthalen-1-ylanthracene;9-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-1-ylanthracen-9-yl]acridine;9-(9,9-dimethylfluoren-3-yl)-2-naphthalen-1-yl-10-[4-(trifluoromethyl)phenyl]anthracene
CID 161534026
9-(9,9-Dimethylfluoren-4-yl)-10-(4-methoxyphenyl)-2-phenylanthracene;9-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]acridine;9-(9,9-dimethylfluoren-4-yl)-2-phenyl-10-[4-(trifluoromethyl)phenyl]anthracene
CID 162141624
(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-one;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium
CID 59027609
[(Z)-1-[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-3-hydroxybut-2-enylidene]oxidanium;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium
CID 59027615
(E)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]pent-3-en-2-one;[(Z)-1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-3-phenylprop-2-enyl]azanide;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium(3+);hydrate
CID 59027621

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-1-hydroxypent-3-en-2-one;iridium(3+);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-3-phenyl-1-[4-phenyl-3-(1,1,1-trifluoropropan-2-yl)benzene-6-id-1-yl]prop-2-enylidene]azanide;hydrate?
The IUPAC name of (E)-5-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-1-hydroxypent-3-en-2-one;iridium(3+);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-3-phenyl-1-[4-phenyl-3-(1,1,1-trifluoropropan-2-yl)benzene-6-id-1-yl]prop-2-enylidene]azanide;hydrate (CID 59027626) is (E)-5-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-1-hydroxypent-3-en-2-one;iridium(3+);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-3-phenyl-1-[4-phenyl-3-(1,1,1-trifluoropropan-2-yl)benzene-6-id-1-yl]prop-2-enylidene]azanide;hydrate.
What is the SMILES notation for (E)-5-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-1-hydroxypent-3-en-2-one;iridium(3+);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-3-phenyl-1-[4-phenyl-3-(1,1,1-trifluoropropan-2-yl)benzene-6-id-1-yl]prop-2-enylidene]azanide;hydrate?
The canonical SMILES for (E)-5-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-1-hydroxypent-3-en-2-one;iridium(3+);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-3-phenyl-1-[4-phenyl-3-(1,1,1-trifluoropropan-2-yl)benzene-6-id-1-yl]prop-2-enylidene]azanide;hydrate is CC(c1cc(C(=[N-])/C=C\c2ccccc2)[c-]cc1-c1ccccc1)C(F)(F)F.CC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(OC/C=C/C(=O)CO)cc5)ccc3-4)cc21.O.[Ir+3].
What is the InChIKey of (E)-5-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-1-hydroxypent-3-en-2-one;iridium(3+);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-3-phenyl-1-[4-phenyl-3-(1,1,1-trifluoropropan-2-yl)benzene-6-id-1-yl]prop-2-enylidene]azanide;hydrate?
The InChIKey is CJIJKGRNDQSINK-OJKLSDEISA-N. The full InChI is InChI=1S/C41H36O3.C24H15F3N.C24H18F3N.Ir.H2O/c1-40(2)36-10-6-5-9-32(36)33-19-14-28(23-37(33)40)29-15-20-35-34-18-13-27(22-38(34)41(3,4)39(35)24-29)26-11-16-31(17-12-26)44-21-7-8-30(43)25-42;1-23(24(25,26)27)19-8-4-3-7-17(19)18-12-10-16(14-20(18)23)22-13-11-15-6-2-5-9-21(15)28-22;1-17(24(25,26)27)22-16-20(13-14-21(22)19-10-6-3-7-11-19)23(28)15-12-18-8-4-2-5-9-18;;/h5-20,22-24,42H,21,25H2,1-4H3;2-9,11-14H,1H3;2-12,14-17H,1H3;;1H2/q;-1;-2;+3;/b8-7+;;15-12-;;.
What are the key properties of (E)-5-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-1-hydroxypent-3-en-2-one;iridium(3+);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-3-phenyl-1-[4-phenyl-3-(1,1,1-trifluoropropan-2-yl)benzene-6-id-1-yl]prop-2-enylidene]azanide;hydrate?
(E)-5-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-1-hydroxypent-3-en-2-one;iridium(3+);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-3-phenyl-1-[4-phenyl-3-(1,1,1-trifluoropropan-2-yl)benzene-6-id-1-yl]prop-2-enylidene]azanide;hydrate has a molecular weight of 1538.76 g/mol, XLogP of 21.74, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-1-hydroxypent-3-en-2-one;iridium(3+);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;[(Z)-3-phenyl-1-[4-phenyl-3-(1,1,1-trifluoropropan-2-yl)benzene-6-id-1-yl]prop-2-enylidene]azanide;hydrate is sourced from PubChem (CID 59027626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).