4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)-4-pyridinyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;(Z)-3,7-diethyl-3,7-difluoro-6-hydroxynon-5-en-4-one;iridium

C57H51F5IrN3O2- — CID 171578846

IUPAC4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)-4-pyridinyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;(Z)-3,7-diethyl-3,7-difluoro-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc4c(c3)c3ccc5c6ccccc6n6c7ccccc7n4c3c56)c(C(F)(F)F)cn2)[c-]c2ccccc12.CCC(F)(CC)C(=O)/C=C(\O)C(F)(CC)CC.[Ir]
InChIInChI=1S/C44H29F3N3.C13H22F2O2.Ir/c1-43(2,3)34-22-27(20-25-10-4-5-11-28(25)34)36-23-32(35(24-48-36)44(45,46)47)26-16-19-38-33(21-26)31-18-17-30-29-12-6-7-13-37(29)49-39-14-8-9-15-40(39)50(38)42(31)41(30)49;1-5-12(14,6-2)10(16)9-11(17)13(15,7-3)8-4;/h4-19,21-24H,1-3H3;9,16H,5-8H2,1-4H3;/q-1;;/b;10-9-;
InChIKeyZCSVZDJMAVCJEV-MEILSSRFSA-N
MW1097.26 g/mol
LogP16.29
Rot. Bonds9

About 4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)-4-pyridinyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;(Z)-3,7-diethyl-3,7-difluoro-6-hydroxynon-5-en-4-one;iridium

4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)-4-pyridinyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;(Z)-3,7-diethyl-3,7-difluoro-6-hydroxynon-5-en-4-one;iridium (PubChem CID 171578846) has the molecular formula C57H51F5IrN3O2- and a molecular weight of 1097.26 g/mol. Its IUPAC name is 4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)-4-pyridinyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;(Z)-3,7-diethyl-3,7-difluoro-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)-4-pyridinyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;(Z)-3,7-diethyl-3,7-difluoro-6-hydroxynon-5-en-4-one;iridium
PubChem CID171578846
Molecular FormulaC57H51F5IrN3O2-
Molecular Weight1097.26 g/mol
Exact Mass1097.35
IUPAC Name4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)-4-pyridinyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;(Z)-3,7-diethyl-3,7-difluoro-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc4c(c3)c3ccc5c6ccccc6n6c7ccccc7n4c3c56)c(C(F)(F)F)cn2)[c-]c2ccccc12.CCC(F)(CC)C(=O)/C=C(\O)C(F)(CC)CC.[Ir]
InChIInChI=1S/C44H29F3N3.C13H22F2O2.Ir/c1-43(2,3)34-22-27(20-25-10-4-5-11-28(25)34)36-23-32(35(24-48-36)44(45,46)47)26-16-19-38-33(21-26)31-18-17-30-29-12-6-7-13-37(29)49-39-14-8-9-15-40(39)50(38)42(31)41(30)49;1-5-12(14,6-2)10(16)9-11(17)13(15,7-3)8-4;/h4-19,21-24H,1-3H3;9,16H,5-8H2,1-4H3;/q-1;;/b;10-9-;
InChIKeyZCSVZDJMAVCJEV-MEILSSRFSA-N
XLogP16.29
TPSA59.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.26
LogP ≤ 516.29
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)-4-pyridinyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;(Z)-3,7-diethyl-3,7-difluoro-6-hydroxynon-5-en-4-one;iridium with MolForge

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Related Compounds

dysprosium(3+);1,10-phenanthroline;tris((1Z)-2,2,2-trifluoro-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate);dihydrate
CID 139139941
dysprosium(3+);1,10-phenanthroline;tris((1Z)-2,2,2-trifluoro-1-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethanolate)
CID 139139942
bis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate
CID 139144078
bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline)
CID 139149220
europium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(9-hexylcarbazol-3-yl)-4-oxobut-2-en-2-olate)
CID 139182200
tris-(1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-4,6-octadionato-O,O')-(1,10-phenanthroline-N,N')-Dysprosium(III)
CID 139201596
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)
CID 139253798
dysprosium(3+);tris((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);6-pyridin-2-yl-7-azahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene
CID 168351437
4,7-Diphenyl-1,10-phenanthroline;europium;2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone
CID 20606786
4,7-Diphenyl-1,10-phenanthroline;europium;2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone
CID 20606787
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)
CID 58224575
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-[4-(trifluoromethyl)phenyl]-12H-phenanthro[9,10-b]pyrazin-12-ide)
CID 58224647

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)-4-pyridinyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;(Z)-3,7-diethyl-3,7-difluoro-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)-4-pyridinyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;(Z)-3,7-diethyl-3,7-difluoro-6-hydroxynon-5-en-4-one;iridium (CID 171578846) is 4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)-4-pyridinyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;(Z)-3,7-diethyl-3,7-difluoro-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)-4-pyridinyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;(Z)-3,7-diethyl-3,7-difluoro-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)-4-pyridinyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;(Z)-3,7-diethyl-3,7-difluoro-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2cc(-c3ccc4c(c3)c3ccc5c6ccccc6n6c7ccccc7n4c3c56)c(C(F)(F)F)cn2)[c-]c2ccccc12.CCC(F)(CC)C(=O)/C=C(\O)C(F)(CC)CC.[Ir].
What is the InChIKey of 4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)-4-pyridinyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;(Z)-3,7-diethyl-3,7-difluoro-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is ZCSVZDJMAVCJEV-MEILSSRFSA-N. The full InChI is InChI=1S/C44H29F3N3.C13H22F2O2.Ir/c1-43(2,3)34-22-27(20-25-10-4-5-11-28(25)34)36-23-32(35(24-48-36)44(45,46)47)26-16-19-38-33(21-26)31-18-17-30-29-12-6-7-13-37(29)49-39-14-8-9-15-40(39)50(38)42(31)41(30)49;1-5-12(14,6-2)10(16)9-11(17)13(15,7-3)8-4;/h4-19,21-24H,1-3H3;9,16H,5-8H2,1-4H3;/q-1;;/b;10-9-;.
What are the key properties of 4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)-4-pyridinyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;(Z)-3,7-diethyl-3,7-difluoro-6-hydroxynon-5-en-4-one;iridium?
4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)-4-pyridinyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;(Z)-3,7-diethyl-3,7-difluoro-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 1097.26 g/mol, XLogP of 16.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(trifluoromethyl)-4-pyridinyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;(Z)-3,7-diethyl-3,7-difluoro-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 171578846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).