[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl] (Z)-3-hydroxybut-2-enoate;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium

C118H94IrN2O3-2 — CID 59027647

IUPAC[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl] (Z)-3-hydroxybut-2-enoate;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium
SMILESC/C(O)=C/C(=O)Oc1cc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)cc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)c1.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[Ir]
InChIInChI=1S/C70H58O3.2C24H18N.Ir/c1-40(71)30-66(72)73-49-32-47(45-22-28-56-54-26-20-43(36-62(54)69(6,7)64(56)38-45)41-18-24-52-50-14-10-12-16-58(50)67(2,3)60(52)34-41)31-48(33-49)46-23-29-57-55-27-21-44(37-63(55)70(8,9)65(57)39-46)42-19-25-53-51-15-11-13-17-59(51)68(4,5)61(53)35-42;2*1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;/h10-39,71H,1-9H3;2*3-10,12-15H,1-2H3;/q;2*-1;/b40-30-;;;
InChIKeyJEUZXJLLNLUUED-CYRODKAVSA-N
MW1780.28 g/mol
LogP29.96
Rot. Bonds8

About [3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl] (Z)-3-hydroxybut-2-enoate;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium

[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl] (Z)-3-hydroxybut-2-enoate;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium (PubChem CID 59027647) has the molecular formula C118H94IrN2O3-2 and a molecular weight of 1780.28 g/mol. Its IUPAC name is [3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl] (Z)-3-hydroxybut-2-enoate;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium.

Molecular Properties

Compound Name[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl] (Z)-3-hydroxybut-2-enoate;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium
PubChem CID59027647
Molecular FormulaC118H94IrN2O3-2
Molecular Weight1780.28 g/mol
Exact Mass1779.69
IUPAC Name[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl] (Z)-3-hydroxybut-2-enoate;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium
SMILESC/C(O)=C/C(=O)Oc1cc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)cc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)c1.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[Ir]
InChIInChI=1S/C70H58O3.2C24H18N.Ir/c1-40(71)30-66(72)73-49-32-47(45-22-28-56-54-26-20-43(36-62(54)69(6,7)64(56)38-45)41-18-24-52-50-14-10-12-16-58(50)67(2,3)60(52)34-41)31-48(33-49)46-23-29-57-55-27-21-44(37-63(55)70(8,9)65(57)39-46)42-19-25-53-51-15-11-13-17-59(51)68(4,5)61(53)35-42;2*1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;/h10-39,71H,1-9H3;2*3-10,12-15H,1-2H3;/q;2*-1;/b40-30-;;;
InChIKeyJEUZXJLLNLUUED-CYRODKAVSA-N
XLogP29.96
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001780.28
LogP ≤ 529.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phenol_ester', '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
3-[7-[9,9-Bis[4-(2-ethoxyethoxy)phenyl]-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-[4-[4-(3,6-dimethylcarbazol-9-yl)phenyl]phenyl]-6-methylcarbazole
CID 57610180
[(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
[(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-[7-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl] (Z)-3-hydroxybut-2-enoate;1-phenylisoquinoline;platinum
CID 59027648
[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
iridium;2'-methyl-7'-(7'-methyl-3,6-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];1-phenylisoquinoline
CID 59760563
[(Z)-1-(4-butan-2-ylphenoxy)-3-hydroxybut-2-enylidene]oxidanium;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;iridium
CID 59798558
9-Phenyl-2-(2-spiro[fluorene-9,7'-fluoreno[5,6-b][1]benzofuran]-9'-ylquinolin-4-yl)carbazole
CID 117706900
2-(8,8-Dimethyl-5,5-diphenylindeno[2,1-c]xanthen-10-yl)-1,3-diphenylindole
CID 118081231

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl] (Z)-3-hydroxybut-2-enoate;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium?
The IUPAC name of [3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl] (Z)-3-hydroxybut-2-enoate;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium (CID 59027647) is [3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl] (Z)-3-hydroxybut-2-enoate;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium.
What is the SMILES notation for [3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl] (Z)-3-hydroxybut-2-enoate;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium?
The canonical SMILES for [3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl] (Z)-3-hydroxybut-2-enoate;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium is C/C(O)=C/C(=O)Oc1cc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)cc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)c1.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[Ir].
What is the InChIKey of [3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl] (Z)-3-hydroxybut-2-enoate;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium?
The InChIKey is JEUZXJLLNLUUED-CYRODKAVSA-N. The full InChI is InChI=1S/C70H58O3.2C24H18N.Ir/c1-40(71)30-66(72)73-49-32-47(45-22-28-56-54-26-20-43(36-62(54)69(6,7)64(56)38-45)41-18-24-52-50-14-10-12-16-58(50)67(2,3)60(52)34-41)31-48(33-49)46-23-29-57-55-27-21-44(37-63(55)70(8,9)65(57)39-46)42-19-25-53-51-15-11-13-17-59(51)68(4,5)61(53)35-42;2*1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;/h10-39,71H,1-9H3;2*3-10,12-15H,1-2H3;/q;2*-1;/b40-30-;;;.
What are the key properties of [3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl] (Z)-3-hydroxybut-2-enoate;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium?
[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl] (Z)-3-hydroxybut-2-enoate;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium has a molecular weight of 1780.28 g/mol, XLogP of 29.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl] (Z)-3-hydroxybut-2-enoate;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium is sourced from PubChem (CID 59027647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).