7-tert-butyl-3-phenylisoquinoline;8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium

C33H40IrNO2- — CID 170528603

IUPAC7-tert-butyl-3-phenylisoquinoline;8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium
SMILESCC(C)(C)c1ccc2cc(-c3[c-]cccc3)ncc2c1.CC1(C)CCC2CCC(C)(C)C(O)=C2C1=O.[Ir]
InChIInChI=1S/C19H18N.C14H22O2.Ir/c1-19(2,3)17-10-9-15-12-18(20-13-16(15)11-17)14-7-5-4-6-8-14;1-13(2)7-5-9-6-8-14(3,4)12(16)10(9)11(13)15;/h4-7,9-13H,1-3H3;9,15H,5-8H2,1-4H3;/q-1;;
InChIKeyFOIIJGTUJNMRRR-UHFFFAOYSA-N
MW674.91 g/mol
LogP8.62
Rot. Bonds1

About 7-tert-butyl-3-phenylisoquinoline;8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium

7-tert-butyl-3-phenylisoquinoline;8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium (PubChem CID 170528603) has the molecular formula C33H40IrNO2- and a molecular weight of 674.91 g/mol. Its IUPAC name is 7-tert-butyl-3-phenylisoquinoline;8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium.

Molecular Properties

Compound Name7-tert-butyl-3-phenylisoquinoline;8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium
PubChem CID170528603
Molecular FormulaC33H40IrNO2-
Molecular Weight674.91 g/mol
Exact Mass675.27
IUPAC Name7-tert-butyl-3-phenylisoquinoline;8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium
SMILESCC(C)(C)c1ccc2cc(-c3[c-]cccc3)ncc2c1.CC1(C)CCC2CCC(C)(C)C(O)=C2C1=O.[Ir]
InChIInChI=1S/C19H18N.C14H22O2.Ir/c1-19(2,3)17-10-9-15-12-18(20-13-16(15)11-17)14-7-5-4-6-8-14;1-13(2)7-5-9-6-8-14(3,4)12(16)10(9)11(13)15;/h4-7,9-13H,1-3H3;9,15H,5-8H2,1-4H3;/q-1;;
InChIKeyFOIIJGTUJNMRRR-UHFFFAOYSA-N
XLogP8.62
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.91
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethyl-8-hydroxy-7,7-dimethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;7-methyl-3-phenylisoquinoline
CID 170528260
8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;6-methyl-2-phenylquinoline
CID 170527379
8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium;1-phenyl-4-propan-2-ylisoquinoline
CID 170527226
iridium;5,5,8,8-tetramethyl-3-phenyl-6,7-dihydroisoquinoline
CID 140790056
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
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline
CID 58239785
4-(4-tert-butylphenyl)-2-chloro-6-(6-phenyl-3-pyridinyl)pyrimidine;iridium
CID 58280757
iridium;1-phenyl-4-propan-2-ylisoquinoline;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
CID 170527633
iridium;2-phenyl-1,3-benzoxazole;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
CID 170527910
8-tert-butyl-2-phenylbenzo[f]isoquinoline;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 167332148
1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline
CID 170528002
iridium;8-methyl-3-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol
CID 170527598

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-phenylisoquinoline;8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium?
The IUPAC name of 7-tert-butyl-3-phenylisoquinoline;8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium (CID 170528603) is 7-tert-butyl-3-phenylisoquinoline;8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium.
What is the SMILES notation for 7-tert-butyl-3-phenylisoquinoline;8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium?
The canonical SMILES for 7-tert-butyl-3-phenylisoquinoline;8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium is CC(C)(C)c1ccc2cc(-c3[c-]cccc3)ncc2c1.CC1(C)CCC2CCC(C)(C)C(O)=C2C1=O.[Ir].
What is the InChIKey of 7-tert-butyl-3-phenylisoquinoline;8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium?
The InChIKey is FOIIJGTUJNMRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N.C14H22O2.Ir/c1-19(2,3)17-10-9-15-12-18(20-13-16(15)11-17)14-7-5-4-6-8-14;1-13(2)7-5-9-6-8-14(3,4)12(16)10(9)11(13)15;/h4-7,9-13H,1-3H3;9,15H,5-8H2,1-4H3;/q-1;;.
What are the key properties of 7-tert-butyl-3-phenylisoquinoline;8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium?
7-tert-butyl-3-phenylisoquinoline;8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium has a molecular weight of 674.91 g/mol, XLogP of 8.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-phenylisoquinoline;8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium is sourced from PubChem (CID 170528603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).