2-(3,5-dimethylbenzene-6-id-1-yl)-3-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methoxy-3,4-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,5,6,7-pentamethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,6,7-tetramethylquinoline;tris(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium)

C136H160F2Ir5N5O11-5 — CID 160666757

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)-3-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methoxy-3,4-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,5,6,7-pentamethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,6,7-tetramethylquinoline;tris(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.COc1ccc2nc(-c3[c-]c(C)cc(C)c3)c(C)c(C)c2c1.Cc1[c-]c(-c2cc(C)c3c(F)cccc3n2)cc(C)c1.Cc1[c-]c(-c2nc3cc(C)c(C)c(C)c3c(C)c2C)cc(C)c1.Cc1[c-]c(-c2nc3cc(C)c(C)cc3c(C)c2C)cc(C)c1.Cc1[c-]c(-c2nc3ccccc3c(C)c2F)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C22H24N.C21H22N.C20H20NO.2C18H15FN.2C11H20O2.3C5H8O2.5Ir/c1-12-8-13(2)10-19(9-12)22-18(7)17(6)21-16(5)15(4)14(3)11-20(21)23-22;1-12-7-13(2)9-18(8-12)21-17(6)16(5)19-10-14(3)15(4)11-20(19)22-21;1-12-8-13(2)10-16(9-12)20-15(4)14(3)18-11-17(22-5)6-7-19(18)21-20;1-11-7-12(2)9-14(8-11)17-10-13(3)18-15(19)5-4-6-16(18)20-17;1-11-8-12(2)10-14(9-11)18-17(19)13(3)15-6-4-5-7-16(15)20-18;2*1-10(2,3)8(12)7-9(13)11(4,5)6;3*1-4(6)3-5(2)7;;;;;/h8-9,11H,1-7H3;7-8,10-11H,1-6H3;6-9,11H,1-5H3;4-8,10H,1-3H3;4-9H,1-3H3;2*7,12H,1-6H3;3*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyZGTXTJVOJBYJTI-UHFFFAOYSA-N
MW3039.88 g/mol
LogP35.17
Rot. Bonds11

About 2-(3,5-dimethylbenzene-6-id-1-yl)-3-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methoxy-3,4-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,5,6,7-pentamethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,6,7-tetramethylquinoline;tris(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium)

2-(3,5-dimethylbenzene-6-id-1-yl)-3-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methoxy-3,4-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,5,6,7-pentamethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,6,7-tetramethylquinoline;tris(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium) (PubChem CID 160666757) has the molecular formula C136H160F2Ir5N5O11-5 and a molecular weight of 3039.88 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-3-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methoxy-3,4-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,5,6,7-pentamethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,6,7-tetramethylquinoline;tris(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium).

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)-3-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methoxy-3,4-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,5,6,7-pentamethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,6,7-tetramethylquinoline;tris(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium)
PubChem CID160666757
Molecular FormulaC136H160F2Ir5N5O11-5
Molecular Weight3039.88 g/mol
Exact Mass3042.03
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)-3-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methoxy-3,4-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,5,6,7-pentamethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,6,7-tetramethylquinoline;tris(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.COc1ccc2nc(-c3[c-]c(C)cc(C)c3)c(C)c(C)c2c1.Cc1[c-]c(-c2cc(C)c3c(F)cccc3n2)cc(C)c1.Cc1[c-]c(-c2nc3cc(C)c(C)c(C)c3c(C)c2C)cc(C)c1.Cc1[c-]c(-c2nc3cc(C)c(C)cc3c(C)c2C)cc(C)c1.Cc1[c-]c(-c2nc3ccccc3c(C)c2F)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C22H24N.C21H22N.C20H20NO.2C18H15FN.2C11H20O2.3C5H8O2.5Ir/c1-12-8-13(2)10-19(9-12)22-18(7)17(6)21-16(5)15(4)14(3)11-20(21)23-22;1-12-7-13(2)9-18(8-12)21-17(6)16(5)19-10-14(3)15(4)11-20(19)22-21;1-12-8-13(2)10-16(9-12)20-15(4)14(3)18-11-17(22-5)6-7-19(18)21-20;1-11-7-12(2)9-14(8-11)17-10-13(3)18-15(19)5-4-6-16(18)20-17;1-11-8-12(2)10-14(9-11)18-17(19)13(3)15-6-4-5-7-16(15)20-18;2*1-10(2,3)8(12)7-9(13)11(4,5)6;3*1-4(6)3-5(2)7;;;;;/h8-9,11H,1-7H3;7-8,10-11H,1-6H3;6-9,11H,1-5H3;4-8,10H,1-3H3;4-9H,1-3H3;2*7,12H,1-6H3;3*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyZGTXTJVOJBYJTI-UHFFFAOYSA-N
XLogP35.17
TPSA260.18 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003039.88
LogP ≤ 535.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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 2-(3,5-dimethylbenzene-6-id-1-yl)-3-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methoxy-3,4-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,5,6,7-pentamethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,6,7-tetramethylquinoline;tris(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium) with MolForge

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Related Compounds

2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59348531
2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoro-3-methoxyquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59288902
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline
CID 59348490
2-(3,5-dimethylbenzene-6-id-1-yl)-3,5-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,6-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,7-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5,6-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium)
CID 158797157
2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoroquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 59288811
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162314
2-(3,5-dimethylbenzene-6-id-1-yl)-10,10-dimethyl-4-(3-methylphenyl)indeno[1,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2,4-dimethylphenyl)-10,10-dimethylindeno[1,2-g]quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2,5-dimethylphenyl)-10,10-dimethylindeno[1,2-g]quinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tris(iridium)
CID 158087743
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine)
CID 160696340
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline
CID 59348507
[2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]quinolin-6-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 156675506
1-(3,5-dimethylbenzene-6-id-1-yl)-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 155620611
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;iridium
CID 176851411

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-3-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methoxy-3,4-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,5,6,7-pentamethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,6,7-tetramethylquinoline;tris(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium)?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-3-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methoxy-3,4-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,5,6,7-pentamethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,6,7-tetramethylquinoline;tris(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium) (CID 160666757) is 2-(3,5-dimethylbenzene-6-id-1-yl)-3-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methoxy-3,4-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,5,6,7-pentamethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,6,7-tetramethylquinoline;tris(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium).
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-3-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methoxy-3,4-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,5,6,7-pentamethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,6,7-tetramethylquinoline;tris(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium)?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-3-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methoxy-3,4-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,5,6,7-pentamethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,6,7-tetramethylquinoline;tris(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.COc1ccc2nc(-c3[c-]c(C)cc(C)c3)c(C)c(C)c2c1.Cc1[c-]c(-c2cc(C)c3c(F)cccc3n2)cc(C)c1.Cc1[c-]c(-c2nc3cc(C)c(C)c(C)c3c(C)c2C)cc(C)c1.Cc1[c-]c(-c2nc3cc(C)c(C)cc3c(C)c2C)cc(C)c1.Cc1[c-]c(-c2nc3ccccc3c(C)c2F)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-3-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methoxy-3,4-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,5,6,7-pentamethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,6,7-tetramethylquinoline;tris(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium)?
The InChIKey is ZGTXTJVOJBYJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N.C21H22N.C20H20NO.2C18H15FN.2C11H20O2.3C5H8O2.5Ir/c1-12-8-13(2)10-19(9-12)22-18(7)17(6)21-16(5)15(4)14(3)11-20(21)23-22;1-12-7-13(2)9-18(8-12)21-17(6)16(5)19-10-14(3)15(4)11-20(19)22-21;1-12-8-13(2)10-16(9-12)20-15(4)14(3)18-11-17(22-5)6-7-19(18)21-20;1-11-7-12(2)9-14(8-11)17-10-13(3)18-15(19)5-4-6-16(18)20-17;1-11-8-12(2)10-14(9-11)18-17(19)13(3)15-6-4-5-7-16(15)20-18;2*1-10(2,3)8(12)7-9(13)11(4,5)6;3*1-4(6)3-5(2)7;;;;;/h8-9,11H,1-7H3;7-8,10-11H,1-6H3;6-9,11H,1-5H3;4-8,10H,1-3H3;4-9H,1-3H3;2*7,12H,1-6H3;3*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;.
What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-3-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methoxy-3,4-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,5,6,7-pentamethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,6,7-tetramethylquinoline;tris(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium)?
2-(3,5-dimethylbenzene-6-id-1-yl)-3-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methoxy-3,4-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,5,6,7-pentamethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,6,7-tetramethylquinoline;tris(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium) has a molecular weight of 3039.88 g/mol, XLogP of 35.17, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-3-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-fluoro-4-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methoxy-3,4-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,5,6,7-pentamethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-3,4,6,7-tetramethylquinoline;tris(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium) is sourced from PubChem (CID 160666757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).