4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;2-(3H-naphthalen-3-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine

C123H135F3Ir3N5O6-3 — CID 157103356

IUPAC4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;2-(3H-naphthalen-3-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)c4ccccc4c3)ncn2)[c-]c2ccccc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.FC(F)(F)c1cnc(-c2[c-]cc3ccccc3c2)cc1-c1ccc(-c2ccccc2)cc1.[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1cc(-c2ccc3ccccc3c2)ncn1
InChIInChI=1S/C32H31N2.C28H17F3N.C24H15N2.3C13H24O2.3Ir/c1-31(2,3)27-17-23(15-21-11-7-9-13-25(21)27)29-19-30(34-20-33-29)24-16-22-12-8-10-14-26(22)28(18-24)32(4,5)6;29-28(30,31)26-18-32-27(24-15-12-20-8-4-5-9-23(20)16-24)17-25(26)22-13-10-21(11-14-22)19-6-2-1-3-7-19;1-3-7-19-13-21(11-9-17(19)5-1)23-15-24(26-16-25-23)22-12-10-18-6-2-4-8-20(18)14-22;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;/h7-15,17-20H,1-6H3;1-14,16-18H;1-11,13-16H;3*9-11,14H,5-8H2,1-4H3;;;/q3*-1;;;;;;
InChIKeyHUANOUQJWKWCJM-UHFFFAOYSA-N
MW2413.11 g/mol
LogP34.09
Rot. Bonds28

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;2-(3H-naphthalen-3-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;2-(3H-naphthalen-3-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine (PubChem CID 157103356) has the molecular formula C123H135F3Ir3N5O6-3 and a molecular weight of 2413.11 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;2-(3H-naphthalen-3-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;2-(3H-naphthalen-3-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine
PubChem CID157103356
Molecular FormulaC123H135F3Ir3N5O6-3
Molecular Weight2413.11 g/mol
Exact Mass2413.93
IUPAC Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;2-(3H-naphthalen-3-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)c4ccccc4c3)ncn2)[c-]c2ccccc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.FC(F)(F)c1cnc(-c2[c-]cc3ccccc3c2)cc1-c1ccc(-c2ccccc2)cc1.[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1cc(-c2ccc3ccccc3c2)ncn1
InChIInChI=1S/C32H31N2.C28H17F3N.C24H15N2.3C13H24O2.3Ir/c1-31(2,3)27-17-23(15-21-11-7-9-13-25(21)27)29-19-30(34-20-33-29)24-16-22-12-8-10-14-26(22)28(18-24)32(4,5)6;29-28(30,31)26-18-32-27(24-15-12-20-8-4-5-9-23(20)16-24)17-25(26)22-13-10-21(11-14-22)19-6-2-1-3-7-19;1-3-7-19-13-21(11-9-17(19)5-1)23-15-24(26-16-25-23)22-12-10-18-6-2-4-8-20(18)14-22;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;/h7-15,17-20H,1-6H3;1-14,16-18H;1-11,13-16H;3*9-11,14H,5-8H2,1-4H3;;;/q3*-1;;;;;;
InChIKeyHUANOUQJWKWCJM-UHFFFAOYSA-N
XLogP34.09
TPSA176.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002413.11
LogP ≤ 534.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

Analyze 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;2-(3H-naphthalen-3-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine with MolForge

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Related Compounds

6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclohexyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639387
bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639411
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665461
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-(trifluoromethyl)phenyl]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665480
CID 156677015
CID 156677015
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[6-(2,2-dimethylpropyl)-3-methylnaphthalen-2-yl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-methylphenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[6-(2,2-dimethylpropyl)-3-propan-2-ylnaphthalen-2-yl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]pyrimidine;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);methane
CID 157233058
4-(3-Tert-butylbenzene-6-id-1-yl)benzo[f]isoquinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;3-(8-fluorobenzo[f]isoquinolin-4-yl)benzene-4-ide-1-carbonitrile;5-hydroxyhept-4-en-3-one;4-hydroxypent-3-en-2-one;tris(iridium);3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole
CID 157242622
3,7-Diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;tris(4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;tetrakis(iridium)
CID 157344133
6-Cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;bis(iridium);bis(1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one)
CID 157495505
8-(1,1-Difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;tris(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;tetrakis(iridium)
CID 157750115
4-Hydroxy-3-methylpent-3-en-2-one;tris(iridium);bis(3-phenylbenzo[f]quinazoline);3-phenylisoquinoline;2-[4-(trifluoromethyl)benzene-6-id-1-yl]benzo[h]quinazoline
CID 157783136
3,7-Diethyl-1,1,1,9,9,9-hexafluoro-6-hydroxynon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;bis(1-(3,5-dimethylbenzene-6-id-1-yl)-6-(4,4-dimethylcyclohexyl)isoquinoline);2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;bis(iridium);3-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)carbazole
CID 157811019

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;2-(3H-naphthalen-3-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine?
The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;2-(3H-naphthalen-3-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine (CID 157103356) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;2-(3H-naphthalen-3-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;2-(3H-naphthalen-3-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;2-(3H-naphthalen-3-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine is CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)c4ccccc4c3)ncn2)[c-]c2ccccc12.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.FC(F)(F)c1cnc(-c2[c-]cc3ccccc3c2)cc1-c1ccc(-c2ccccc2)cc1.[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1cc(-c2ccc3ccccc3c2)ncn1.
What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;2-(3H-naphthalen-3-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine?
The InChIKey is HUANOUQJWKWCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N2.C28H17F3N.C24H15N2.3C13H24O2.3Ir/c1-31(2,3)27-17-23(15-21-11-7-9-13-25(21)27)29-19-30(34-20-33-29)24-16-22-12-8-10-14-26(22)28(18-24)32(4,5)6;29-28(30,31)26-18-32-27(24-15-12-20-8-4-5-9-23(20)16-24)17-25(26)22-13-10-21(11-14-22)19-6-2-1-3-7-19;1-3-7-19-13-21(11-9-17(19)5-1)23-15-24(26-16-25-23)22-12-10-18-6-2-4-8-20(18)14-22;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;/h7-15,17-20H,1-6H3;1-14,16-18H;1-11,13-16H;3*9-11,14H,5-8H2,1-4H3;;;/q3*-1;;;;;;.
What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;2-(3H-naphthalen-3-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine?
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;2-(3H-naphthalen-3-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine has a molecular weight of 2413.11 g/mol, XLogP of 34.09, 28 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;2-(3H-naphthalen-3-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 157103356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).