6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);bis(6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one

C161H203F3Ir4N4O9S3-4 — CID 161020065

IUPAC6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);bis(6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one
SMILESCC(C)(C)C(O)=CC(=O)C(F)(F)F.CC(C)(C)Cc1coc2c1ccc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)(C)Cc1csc2c1ccc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2c(CC(C)(C)C)csc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2c(CC(C)(C)C)csc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C30H30NO.C30H30NS.2C24H24NS.3C15H28O2.C8H11F3O2.4Ir/c2*1-29(2,3)17-21-18-32-28-23(21)11-12-24-25(28)13-14-31-27(24)20-15-19-9-7-8-10-22(19)26(16-20)30(4,5)6;2*1-15-10-16(2)12-17(11-15)22-20-7-6-19-18(13-24(3,4)5)14-26-23(19)21(20)8-9-25-22;3*1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-7(2,3)5(12)4-6(13)8(9,10)11;;;;/h2*7-14,16,18H,17H2,1-6H3;2*6-11,14H,13H2,1-5H3;3*11,16H,7-10H2,1-6H3;4,12H,1-3H3;;;;/q4*-1;;;;;;;;
InChIKeyHHVOHDHIKITSGO-UHFFFAOYSA-N
MW3260.48 g/mol
LogP48.23
Rot. Bonds30

About 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);bis(6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one

6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);bis(6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one (PubChem CID 161020065) has the molecular formula C161H203F3Ir4N4O9S3-4 and a molecular weight of 3260.48 g/mol. Its IUPAC name is 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);bis(6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one.

Molecular Properties

Compound Name6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);bis(6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one
PubChem CID161020065
Molecular FormulaC161H203F3Ir4N4O9S3-4
Molecular Weight3260.48 g/mol
Exact Mass3261.32
IUPAC Name6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);bis(6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one
SMILESCC(C)(C)C(O)=CC(=O)C(F)(F)F.CC(C)(C)Cc1coc2c1ccc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)(C)Cc1csc2c1ccc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2c(CC(C)(C)C)csc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2c(CC(C)(C)C)csc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C30H30NO.C30H30NS.2C24H24NS.3C15H28O2.C8H11F3O2.4Ir/c2*1-29(2,3)17-21-18-32-28-23(21)11-12-24-25(28)13-14-31-27(24)20-15-19-9-7-8-10-22(19)26(16-20)30(4,5)6;2*1-15-10-16(2)12-17(11-15)22-20-7-6-19-18(13-24(3,4)5)14-26-23(19)21(20)8-9-25-22;3*1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-7(2,3)5(12)4-6(13)8(9,10)11;;;;/h2*7-14,16,18H,17H2,1-6H3;2*6-11,14H,13H2,1-5H3;3*11,16H,7-10H2,1-6H3;4,12H,1-3H3;;;;/q4*-1;;;;;;;;
InChIKeyHHVOHDHIKITSGO-UHFFFAOYSA-N
XLogP48.23
TPSA213.90 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003260.48
LogP ≤ 548.23
H-Bond Donors ≤ 54
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 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);bis(6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one with MolForge

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Related Compounds

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;tris(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;pentakis(iridium)
CID 157056649
CID 157225149
CID 157225149
tert-butylbenzene;bis(7-tert-butyl-1-benzothiophene);bis(1-tert-butyl-3,5-bis(trifluoromethyl)benzene);tert-butyl-[(4E)-4-[3-[4-[tert-butyl(naphthalen-1-yl)amino]-2-hydroxyphenyl]-2-methyl-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-naphthalen-1-ylazanium;bis(1-tert-butyl-3,5-dihexylbenzene);bis(2-tert-butylfuran);bis(2-tert-butyl-1-methylpyrrole);bis(1-tert-butylnaphthalene);bis(3-tert-butylpyridine);bis(4-tert-butylpyridine);bis(8-tert-butylquinoline);tris(2-tert-butylthiophene)
CID 157628177
8-(1-cyclopentylethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;4-(2H-dibenzofuran-2-id-3-yl)-7-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;4-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-7-fluorobenzo[f]isoquinoline;tetrakis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);tetrakis(iridium)
CID 157731989
CID 158711575
CID 158711575
CID 159928464
CID 159928464
CID 159961606
CID 159961606
CID 160035174
CID 160035174
CID 160055529
CID 160055529
CID 160077018
CID 160077018
6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)-4-methylthieno[2,3-f]isoquinoline;[6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinolin-4-yl]-trimethylsilane;9-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2,2-dimethylpropyl)-4-(trifluoromethyl)-[1,3]thiazolo[5,4-h]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)-2-methylfuro[2,3-f]isoquinoline;tetrakis(iridium)
CID 160231751
6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(3,3,3-trifluoropropyl)thieno[2,3-f]isoquinoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;tetrakis(iridium)
CID 160273940

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);bis(6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one?
The IUPAC name of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);bis(6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one (CID 161020065) is 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);bis(6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one.
What is the SMILES notation for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);bis(6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one?
The canonical SMILES for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);bis(6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one is CC(C)(C)C(O)=CC(=O)C(F)(F)F.CC(C)(C)Cc1coc2c1ccc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CC(C)(C)Cc1csc2c1ccc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2c(CC(C)(C)C)csc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2c(CC(C)(C)C)csc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);bis(6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one?
The InChIKey is HHVOHDHIKITSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30NO.C30H30NS.2C24H24NS.3C15H28O2.C8H11F3O2.4Ir/c2*1-29(2,3)17-21-18-32-28-23(21)11-12-24-25(28)13-14-31-27(24)20-15-19-9-7-8-10-22(19)26(16-20)30(4,5)6;2*1-15-10-16(2)12-17(11-15)22-20-7-6-19-18(13-24(3,4)5)14-26-23(19)21(20)8-9-25-22;3*1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-7(2,3)5(12)4-6(13)8(9,10)11;;;;/h2*7-14,16,18H,17H2,1-6H3;2*6-11,14H,13H2,1-5H3;3*11,16H,7-10H2,1-6H3;4,12H,1-3H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);bis(6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one?
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);bis(6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one has a molecular weight of 3260.48 g/mol, XLogP of 48.23, 30 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)furo[2,3-f]isoquinoline;6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline;tris(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);bis(6-(3,5-dimethylbenzene-6-id-1-yl)-3-(2,2-dimethylpropyl)thieno[2,3-f]isoquinoline);tetrakis(iridium);1,1,1-trifluoro-4-hydroxy-5,5-dimethylhex-3-en-2-one is sourced from PubChem (CID 161020065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).