6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium)

C214H254Ir4N8O8-8 — CID 157412989

IUPAC6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium)
SMILESCCC(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.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C)c1.[2H]c1cc2cc(C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C3CCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/3C22H22N.3C20H20N.2C18H16N.4C13H24O2.4Ir/c3*1-15-11-16(2)13-20(12-15)22-21-8-7-18(17-5-3-4-6-17)14-19(21)9-10-23-22;3*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*1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h3*7-12,14,17H,3-6H2,1-2H3;3*5-10,12-13H,1-4H3;2*4-10H,1-3H3;4*9-11,14H,5-8H2,1-4H3;;;;/q8*-1;;;;;;;;/i10D;;;;;;2*7D;;;;;;;;
InChIKeyVQZOYSZAAKLXEC-QILUNKBTSA-N
MW3838.32 g/mol
LogP58.98
Rot. Bonds42

About 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium)

6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium) (PubChem CID 157412989) has the molecular formula C214H254Ir4N8O8-8 and a molecular weight of 3838.32 g/mol. Its IUPAC name is 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium).

Molecular Properties

Compound Name6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium)
PubChem CID157412989
Molecular FormulaC214H254Ir4N8O8-8
Molecular Weight3838.32 g/mol
Exact Mass3838.85
IUPAC Name6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium)
SMILESCCC(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.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C)c1.[2H]c1cc2cc(C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C3CCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/3C22H22N.3C20H20N.2C18H16N.4C13H24O2.4Ir/c3*1-15-11-16(2)13-20(12-15)22-21-8-7-18(17-5-3-4-6-17)14-19(21)9-10-23-22;3*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*1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h3*7-12,14,17H,3-6H2,1-2H3;3*5-10,12-13H,1-4H3;2*4-10H,1-3H3;4*9-11,14H,5-8H2,1-4H3;;;;/q8*-1;;;;;;;;/i10D;;;;;;2*7D;;;;;;;;
InChIKeyVQZOYSZAAKLXEC-QILUNKBTSA-N
XLogP58.98
TPSA252.32 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds42
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003838.32
LogP ≤ 558.98
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-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tris(iridium)
CID 162206186
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-(4,4-dimethylcyclohexyl)isoquinoline;iridium
CID 155638554
bis(6-cyclohexyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155639353
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155638827
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155639302
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;iridium
CID 162459207
6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxy-7-methylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;iridium
CID 162459282
6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;pentakis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(3,5-dimethylbenzene-6-id-1-yl)-6,6,7,7,8,8-hexamethylcyclopenta[g]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7,7,9,9-tetramethyl-8H-cyclopenta[f]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;pentakis(iridium);methane
CID 163440116
3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium
CID 155639383
6-(1-adamantyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
CID 155639038
6-cyclopentyl-3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(Z)-3,3,7-triethyl-6-hydroxynon-5-en-4-one
CID 162459380
7-cyclopentyl-4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylquinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)quinazoline;tetrakis(iridium)
CID 161063099

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium)?
The IUPAC name of 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium) (CID 157412989) is 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium).
What is the SMILES notation for 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium)?
The canonical SMILES for 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium) is 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.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C)c1.[2H]c1cc2cc(C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[2H]c1cc2cc(C3CCCC3)ccc2c(-c2[c-]c(C)cc(C)c2)n1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium)?
The InChIKey is VQZOYSZAAKLXEC-QILUNKBTSA-N. The full InChI is InChI=1S/3C22H22N.3C20H20N.2C18H16N.4C13H24O2.4Ir/c3*1-15-11-16(2)13-20(12-15)22-21-8-7-18(17-5-3-4-6-17)14-19(21)9-10-23-22;3*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*1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;4*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h3*7-12,14,17H,3-6H2,1-2H3;3*5-10,12-13H,1-4H3;2*4-10H,1-3H3;4*9-11,14H,5-8H2,1-4H3;;;;/q8*-1;;;;;;;;/i10D;;;;;;2*7D;;;;;;;;.
What are the key properties of 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium)?
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium) has a molecular weight of 3838.32 g/mol, XLogP of 58.98, 42 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;bis(6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline);tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline);tetrakis(iridium) is sourced from PubChem (CID 157412989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).