3-(3,5-dimethylbenzene-6-id-1-yl)-6-ethylisoquinoline;iridium;2,2,5,5-tetraethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol

C35H48IrNO2- — CID 170527619

IUPAC3-(3,5-dimethylbenzene-6-id-1-yl)-6-ethylisoquinoline;iridium;2,2,5,5-tetraethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol
SMILESCCC1(CC)CC2CC(CC)(CC)C(O)C2C1O.CCc1ccc2cnc(-c3[c-]c(C)cc(C)c3)cc2c1.[Ir]
InChIInChI=1S/C19H18N.C16H30O2.Ir/c1-4-15-5-6-16-12-20-19(11-17(16)10-15)18-8-13(2)7-14(3)9-18;1-5-15(6-2)9-11-10-16(7-3,8-4)14(18)12(11)13(15)17;/h5-8,10-12H,4H2,1-3H3;11-14,17-18H,5-10H2,1-4H3;/q-1;;
InChIKeyCTKWFMIMDGUCOV-UHFFFAOYSA-N
MW706.99 g/mol
LogP8.24
Rot. Bonds6

About 3-(3,5-dimethylbenzene-6-id-1-yl)-6-ethylisoquinoline;iridium;2,2,5,5-tetraethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol

3-(3,5-dimethylbenzene-6-id-1-yl)-6-ethylisoquinoline;iridium;2,2,5,5-tetraethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol (PubChem CID 170527619) has the molecular formula C35H48IrNO2- and a molecular weight of 706.99 g/mol. Its IUPAC name is 3-(3,5-dimethylbenzene-6-id-1-yl)-6-ethylisoquinoline;iridium;2,2,5,5-tetraethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol.

Molecular Properties

Compound Name3-(3,5-dimethylbenzene-6-id-1-yl)-6-ethylisoquinoline;iridium;2,2,5,5-tetraethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol
PubChem CID170527619
Molecular FormulaC35H48IrNO2-
Molecular Weight706.99 g/mol
Exact Mass707.33
IUPAC Name3-(3,5-dimethylbenzene-6-id-1-yl)-6-ethylisoquinoline;iridium;2,2,5,5-tetraethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol
SMILESCCC1(CC)CC2CC(CC)(CC)C(O)C2C1O.CCc1ccc2cnc(-c3[c-]c(C)cc(C)c3)cc2c1.[Ir]
InChIInChI=1S/C19H18N.C16H30O2.Ir/c1-4-15-5-6-16-12-20-19(11-17(16)10-15)18-8-13(2)7-14(3)9-18;1-5-15(6-2)9-11-10-16(7-3,8-4)14(18)12(11)13(15)17;/h5-8,10-12H,4H2,1-3H3;11-14,17-18H,5-10H2,1-4H3;/q-1;;
InChIKeyCTKWFMIMDGUCOV-UHFFFAOYSA-N
XLogP8.24
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.99
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethylphenyl)-6-ethylisoquinoline
CID 170527343
iridium;7-methyl-3-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527816
iridium;8-methyl-3-phenylisoquinoline;3,3,6,6-tetraethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol
CID 170527334
3-(3-ethyl-5-methylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 153463390
3-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;tris(iridium);bis(3-phenylbenzo[f]quinazoline);2-phenylbenzo[h]quinazoline
CID 162238696
6-(cyclopentylmethyl)-3-(3,5-dimethylphenyl)isoquinoline
CID 167260804
bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-propylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-dione
CID 163321069
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,4,6-trimethylphenyl)thieno[3,2-c]pyridine;iridium
CID 155626803
2-(4-tert-butyl-2,6-dimethylphenyl)-6-(3,5-dimethylbenzene-6-id-1-yl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626739
7-cyclopentyl-2-phenylquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
CID 170528122
6-(3,5-dimethylbenzene-6-id-1-yl)-2-(4-methylphenyl)thieno[3,2-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626669
5-(1-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156655209

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylbenzene-6-id-1-yl)-6-ethylisoquinoline;iridium;2,2,5,5-tetraethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol?
The IUPAC name of 3-(3,5-dimethylbenzene-6-id-1-yl)-6-ethylisoquinoline;iridium;2,2,5,5-tetraethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol (CID 170527619) is 3-(3,5-dimethylbenzene-6-id-1-yl)-6-ethylisoquinoline;iridium;2,2,5,5-tetraethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol.
What is the SMILES notation for 3-(3,5-dimethylbenzene-6-id-1-yl)-6-ethylisoquinoline;iridium;2,2,5,5-tetraethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol?
The canonical SMILES for 3-(3,5-dimethylbenzene-6-id-1-yl)-6-ethylisoquinoline;iridium;2,2,5,5-tetraethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol is CCC1(CC)CC2CC(CC)(CC)C(O)C2C1O.CCc1ccc2cnc(-c3[c-]c(C)cc(C)c3)cc2c1.[Ir].
What is the InChIKey of 3-(3,5-dimethylbenzene-6-id-1-yl)-6-ethylisoquinoline;iridium;2,2,5,5-tetraethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol?
The InChIKey is CTKWFMIMDGUCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N.C16H30O2.Ir/c1-4-15-5-6-16-12-20-19(11-17(16)10-15)18-8-13(2)7-14(3)9-18;1-5-15(6-2)9-11-10-16(7-3,8-4)14(18)12(11)13(15)17;/h5-8,10-12H,4H2,1-3H3;11-14,17-18H,5-10H2,1-4H3;/q-1;;.
What are the key properties of 3-(3,5-dimethylbenzene-6-id-1-yl)-6-ethylisoquinoline;iridium;2,2,5,5-tetraethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol?
3-(3,5-dimethylbenzene-6-id-1-yl)-6-ethylisoquinoline;iridium;2,2,5,5-tetraethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol has a molecular weight of 706.99 g/mol, XLogP of 8.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylbenzene-6-id-1-yl)-6-ethylisoquinoline;iridium;2,2,5,5-tetraethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol is sourced from PubChem (CID 170527619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).