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)

C64H76F6Ir2N2O4-2 — CID 157495505

IUPAC6-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)
SMILESCC(C)CC(O)=CC(=O)C(C)(C)C(F)(F)F.CC(C)CC(O)=CC(=O)C(C)(C)C(F)(F)F.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C)c1.[Ir].[Ir]
InChIInChI=1S/C22H22N.C20H20N.2C11H17F3O2.2Ir/c1-15-11-16(2)13-20(12-15)22-21-8-7-18(17-5-3-4-6-17)14-19(21)9-10-23-22;1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;2*1-7(2)5-8(15)6-9(16)10(3,4)11(12,13)14;;/h7-12,14,17H,3-6H2,1-2H3;5-10,12-13H,1-4H3;2*6-7,15H,5H2,1-4H3;;/q2*-1;;;;
InChIKeyWALPTRDYVYLSRS-UHFFFAOYSA-N
MW1435.74 g/mol
LogP18.68
Rot. Bonds12

About 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)

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) (PubChem CID 157495505) has the molecular formula C64H76F6Ir2N2O4-2 and a molecular weight of 1435.74 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name6-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)
PubChem CID157495505
Molecular FormulaC64H76F6Ir2N2O4-2
Molecular Weight1435.74 g/mol
Exact Mass1436.50
IUPAC Name6-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)
SMILESCC(C)CC(O)=CC(=O)C(C)(C)C(F)(F)F.CC(C)CC(O)=CC(=O)C(C)(C)C(F)(F)F.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C)c1.[Ir].[Ir]
InChIInChI=1S/C22H22N.C20H20N.2C11H17F3O2.2Ir/c1-15-11-16(2)13-20(12-15)22-21-8-7-18(17-5-3-4-6-17)14-19(21)9-10-23-22;1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;2*1-7(2)5-8(15)6-9(16)10(3,4)11(12,13)14;;/h7-12,14,17H,3-6H2,1-2H3;5-10,12-13H,1-4H3;2*6-7,15H,5H2,1-4H3;;/q2*-1;;;;
InChIKeyWALPTRDYVYLSRS-UHFFFAOYSA-N
XLogP18.68
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001435.74
LogP ≤ 518.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

Bis[2-(1-isoquinolinyl)phenyl](2,2,6,6-tetramethyl-3,5-heptanedionato)iridium
CID 172907499
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)
CID 139253798
(Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline
CID 58351402
3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59859332
iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-phenylpyridine
CID 59859345
10H-benzo[h]quinolin-10-ide;iridium;3-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline
CID 59859405
7-(3,3-dimethylbutyl)-3-(3H-naphthalen-3-id-2-yl)isoquinoline;iridium;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 135979147
iridium;4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;(Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one
CID 136146957
1,1,1,2,2,3,3-Heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline
CID 147792512
3,7-Diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,2,2-trifluoroethyl)isoquinoline;iridium
CID 148489878
CID 153466574
CID 153466574
CID 153466579
CID 153466579

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC(C)CC(O)=CC(=O)C(C)(C)C(F)(F)F.CC(C)CC(O)=CC(=O)C(C)(C)C(F)(F)F.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C)c1.[Ir].[Ir].
What is the InChIKey of 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)?
The InChIKey is WALPTRDYVYLSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N.C20H20N.2C11H17F3O2.2Ir/c1-15-11-16(2)13-20(12-15)22-21-8-7-18(17-5-3-4-6-17)14-19(21)9-10-23-22;1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;2*1-7(2)5-8(15)6-9(16)10(3,4)11(12,13)14;;/h7-12,14,17H,3-6H2,1-2H3;5-10,12-13H,1-4H3;2*6-7,15H,5H2,1-4H3;;/q2*-1;;;;.
What are the key properties of 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)?
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) has a molecular weight of 1435.74 g/mol, XLogP of 18.68, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 157495505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).