(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

C99H76F4IrN2O4-2 — CID 59027609

IUPAC(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
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(OCC(=O)/C=C(\O)COc6ccc(-c7ccc8c(c7)C(C)(C)c7cc(-c9ccc%10c(c9)C(C)(C)c9ccccc9-%10)ccc7-8)cc6)cc5)ccc3-4)cc21.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
InChIInChI=1S/C77H64O4.2C11H6F2N.Ir/c1-74(2)66-15-11-9-13-58(66)60-33-23-50(39-68(60)74)52-25-35-64-62-31-21-48(37-70(62)76(5,6)72(64)41-52)46-17-27-56(28-18-46)80-44-54(78)43-55(79)45-81-57-29-19-47(20-30-57)49-22-32-63-65-36-26-53(42-73(65)77(7,8)71(63)38-49)51-24-34-61-59-14-10-12-16-67(59)75(3,4)69(61)40-51;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h9-43,78H,44-45H2,1-8H3;2*1-4,6-7H;/q;2*-1;/b54-43-;;;
InChIKeyUZMSKYYDBBJALO-USFMWILBSA-N
MW1625.92 g/mol
LogP24.70
Rot. Bonds13

About (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

(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 (PubChem CID 59027609) has the molecular formula C99H76F4IrN2O4-2 and a molecular weight of 1625.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59027609
Molecular FormulaC99H76F4IrN2O4-2
Molecular Weight1625.92 g/mol
Exact Mass1625.54
IUPAC Name(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
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(OCC(=O)/C=C(\O)COc6ccc(-c7ccc8c(c7)C(C)(C)c7cc(-c9ccc%10c(c9)C(C)(C)c9ccccc9-%10)ccc7-8)cc6)cc5)ccc3-4)cc21.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
InChIInChI=1S/C77H64O4.2C11H6F2N.Ir/c1-74(2)66-15-11-9-13-58(66)60-33-23-50(39-68(60)74)52-25-35-64-62-31-21-48(37-70(62)76(5,6)72(64)41-52)46-17-27-56(28-18-46)80-44-54(78)43-55(79)45-81-57-29-19-47(20-30-57)49-22-32-63-65-36-26-53(42-73(65)77(7,8)71(63)38-49)51-24-34-61-59-14-10-12-16-67(59)75(3,4)69(61)40-51;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h9-43,78H,44-45H2,1-8H3;2*1-4,6-7H;/q;2*-1;/b54-43-;;;
InChIKeyUZMSKYYDBBJALO-USFMWILBSA-N
XLogP24.70
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001625.92
LogP ≤ 524.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(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
5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;(Z)-1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;iridium(3+)
CID 135991543
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
anisole;benzene;1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-one;(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-one;5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;[(3Z)-hexa-1,3,5-trien-2-yl]benzene;4-[(3Z)-hexa-1,3,5-trien-2-yl]phenol;4-hydroxy-1-(4-phenylcyclohexa-1,3-dien-1-yl)oxypent-3-en-2-one;4-hydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;bis(iridium);iridium(3+);bis(1-phenylisoquinoline);1-phenyl-1H-isoquinolin-2-ide;tris(2-phenylpyridine);platinum;platinum(2+)
CID 159775791
benzene;bis(1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-one);(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;(E)-5-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-1-hydroxypent-3-en-2-one;bis(iridium(3+));2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;1-phenylisoquinoline;[(Z)-3-phenyl-1-[4-phenyl-3-(1,1,1-trifluoropropan-2-yl)benzene-6-id-1-yl]prop-2-enylidene]azanide;bis(2-phenylpropan-2-ylbenzene);2-phenylpyridine;platinum;dihydrate
CID 160224235
(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
(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-one;2-phenylpyridine;platinum
CID 59027625
[(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;bis(1-phenylisoquinoline)
CID 59027633
(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 59027637
[3-[7-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]-5-[(2Z)-2-[(Z)-5-(3,3-dimethylinden-1-yl)-2,3-dimethylidenepent-4-enylidene]-3,3-dimethyl-1-methylideneinden-5-yl]phenyl] (Z)-3-hydroxybut-2-enoate;iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline
CID 59027657
(Z)-1,5-bis[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-4-hydroxypent-3-en-2-one;1-phenylisoquinoline;platinum
CID 59027667
(Z)-1-[4-[(3Z)-hexa-1,3,5-trien-2-yl]phenoxy]-4-hydroxy-5-methoxypent-3-en-2-one;iridium;bis(2-phenylpyridine)
CID 59027684

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(OCC(=O)/C=C(\O)COc6ccc(-c7ccc8c(c7)C(C)(C)c7cc(-c9ccc%10c(c9)C(C)(C)c9ccccc9-%10)ccc7-8)cc6)cc5)ccc3-4)cc21.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].
What is the InChIKey of (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?
The InChIKey is UZMSKYYDBBJALO-USFMWILBSA-N. The full InChI is InChI=1S/C77H64O4.2C11H6F2N.Ir/c1-74(2)66-15-11-9-13-58(66)60-33-23-50(39-68(60)74)52-25-35-64-62-31-21-48(37-70(62)76(5,6)72(64)41-52)46-17-27-56(28-18-46)80-44-54(78)43-55(79)45-81-57-29-19-47(20-30-57)49-22-32-63-65-36-26-53(42-73(65)77(7,8)71(63)38-49)51-24-34-61-59-14-10-12-16-67(59)75(3,4)69(61)40-51;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h9-43,78H,44-45H2,1-8H3;2*1-4,6-7H;/q;2*-1;/b54-43-;;;.
What are the key properties of (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?
(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 has a molecular weight of 1625.92 g/mol, XLogP of 24.70, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59027609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).