bis(4,6-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(5,7-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tetrakis(pent-2-ene-2,4-diol)

C120H160Ir4N4O8-4 — CID 162285882

IUPACbis(4,6-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(5,7-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tetrakis(pent-2-ene-2,4-diol)
SMILESCC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.Cc1[c-]c(-c2ncc(C(C)(C)C)c3cc(C(C)(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2ncc(C(C)(C)C)c3cc(C(C)(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c(C(C)(C)C)cc(C(C)(C)C)cc23)cc(C)c1.Cc1[c-]c(-c2nccc3c(C(C)(C)C)cc(C(C)(C)C)cc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C25H30N.4C5H10O2.4Ir/c2*1-16-11-17(2)13-18(12-16)23-21-14-19(24(3,4)5)15-22(25(6,7)8)20(21)9-10-26-23;2*1-16-11-17(2)13-18(12-16)23-20-10-9-19(24(3,4)5)14-21(20)22(15-26-23)25(6,7)8;4*1-4(6)3-5(2)7;;;;/h4*9-12,14-15H,1-8H3;4*3-4,6-7H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyGAOKIIGCVUUUFT-UHFFFAOYSA-N
MW2555.49 g/mol
LogP30.96
Rot. Bonds8

About bis(4,6-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(5,7-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tetrakis(pent-2-ene-2,4-diol)

bis(4,6-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(5,7-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tetrakis(pent-2-ene-2,4-diol) (PubChem CID 162285882) has the molecular formula C120H160Ir4N4O8-4 and a molecular weight of 2555.49 g/mol. Its IUPAC name is bis(4,6-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(5,7-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tetrakis(pent-2-ene-2,4-diol).

Molecular Properties

Compound Namebis(4,6-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(5,7-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tetrakis(pent-2-ene-2,4-diol)
PubChem CID162285882
Molecular FormulaC120H160Ir4N4O8-4
Molecular Weight2555.49 g/mol
Exact Mass2557.08
IUPAC Namebis(4,6-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(5,7-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tetrakis(pent-2-ene-2,4-diol)
SMILESCC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.Cc1[c-]c(-c2ncc(C(C)(C)C)c3cc(C(C)(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2ncc(C(C)(C)C)c3cc(C(C)(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c(C(C)(C)C)cc(C(C)(C)C)cc23)cc(C)c1.Cc1[c-]c(-c2nccc3c(C(C)(C)C)cc(C(C)(C)C)cc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C25H30N.4C5H10O2.4Ir/c2*1-16-11-17(2)13-18(12-16)23-21-14-19(24(3,4)5)15-22(25(6,7)8)20(21)9-10-26-23;2*1-16-11-17(2)13-18(12-16)23-20-10-9-19(24(3,4)5)14-21(20)22(15-26-23)25(6,7)8;4*1-4(6)3-5(2)7;;;;/h4*9-12,14-15H,1-8H3;4*3-4,6-7H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyGAOKIIGCVUUUFT-UHFFFAOYSA-N
XLogP30.96
TPSA213.40 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002555.49
LogP ≤ 530.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-bis(2-methylpropyl)isoquinoline;iridium;pent-2-ene-2,4-diol
CID 162285815
8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 177091806
bis(4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168745438
7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168852736
4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 168852713
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 155619413
4-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 154625570
1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylnaphtho[2,1-f]isoquinoline;iridium
CID 170533804
1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 164740349
tris(5-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline);2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;tris(iridium);pent-2-ene-2,4-diol
CID 162285860
1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-(1-cyclohexylethyl)isoquinoline;6-(1-cycloheptylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(1-cyclohexylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(1-cyclopentylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-(1-cyclopentylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)-5-methylisoquinoline;pentakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium)
CID 162096135
4-(3,5-dimethylbenzene-6-id-1-yl)-9-methylindeno[2,1-f]isoquinolin-11-one;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 154625648

Frequently Asked Questions

What is the IUPAC name of bis(4,6-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(5,7-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tetrakis(pent-2-ene-2,4-diol)?
The IUPAC name of bis(4,6-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(5,7-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tetrakis(pent-2-ene-2,4-diol) (CID 162285882) is bis(4,6-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(5,7-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tetrakis(pent-2-ene-2,4-diol).
What is the SMILES notation for bis(4,6-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(5,7-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tetrakis(pent-2-ene-2,4-diol)?
The canonical SMILES for bis(4,6-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(5,7-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tetrakis(pent-2-ene-2,4-diol) is CC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.CC(O)=CC(C)O.Cc1[c-]c(-c2ncc(C(C)(C)C)c3cc(C(C)(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2ncc(C(C)(C)C)c3cc(C(C)(C)C)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c(C(C)(C)C)cc(C(C)(C)C)cc23)cc(C)c1.Cc1[c-]c(-c2nccc3c(C(C)(C)C)cc(C(C)(C)C)cc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of bis(4,6-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(5,7-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tetrakis(pent-2-ene-2,4-diol)?
The InChIKey is GAOKIIGCVUUUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/4C25H30N.4C5H10O2.4Ir/c2*1-16-11-17(2)13-18(12-16)23-21-14-19(24(3,4)5)15-22(25(6,7)8)20(21)9-10-26-23;2*1-16-11-17(2)13-18(12-16)23-20-10-9-19(24(3,4)5)14-21(20)22(15-26-23)25(6,7)8;4*1-4(6)3-5(2)7;;;;/h4*9-12,14-15H,1-8H3;4*3-4,6-7H,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of bis(4,6-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(5,7-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tetrakis(pent-2-ene-2,4-diol)?
bis(4,6-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(5,7-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tetrakis(pent-2-ene-2,4-diol) has a molecular weight of 2555.49 g/mol, XLogP of 30.96, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,6-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);bis(5,7-ditert-butyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);tetrakis(iridium);tetrakis(pent-2-ene-2,4-diol) is sourced from PubChem (CID 162285882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).