4,4-dimethyl-1-phenyl-3H-isoquinoline;iridium

C17H16IrN- — CID 58983011

IUPAC4,4-dimethyl-1-phenyl-3H-isoquinoline;iridium
SMILESCC1(C)CN=C(c2[c-]cccc2)c2ccccc21.[Ir]
InChIInChI=1S/C17H16N.Ir/c1-17(2)12-18-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17;/h3-8,10-11H,12H2,1-2H3;/q-1;
InChIKeyNULBDIGDZZXKDM-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.61
Rot. Bonds1

About 4,4-dimethyl-1-phenyl-3H-isoquinoline;iridium

4,4-dimethyl-1-phenyl-3H-isoquinoline;iridium (PubChem CID 58983011) has the molecular formula C17H16IrN- and a molecular weight of 426.54 g/mol. Its IUPAC name is 4,4-dimethyl-1-phenyl-3H-isoquinoline;iridium.

Molecular Properties

Compound Name4,4-dimethyl-1-phenyl-3H-isoquinoline;iridium
PubChem CID58983011
Molecular FormulaC17H16IrN-
Molecular Weight426.54 g/mol
Exact Mass427.09
IUPAC Name4,4-dimethyl-1-phenyl-3H-isoquinoline;iridium
SMILESCC1(C)CN=C(c2[c-]cccc2)c2ccccc21.[Ir]
InChIInChI=1S/C17H16N.Ir/c1-17(2)12-18-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17;/h3-8,10-11H,12H2,1-2H3;/q-1;
InChIKeyNULBDIGDZZXKDM-UHFFFAOYSA-N
XLogP3.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1-dimethyl-3-phenylisoindole;iridium
CID 21063359
3,3-dimethyl-2-phenylindole;iridium
CID 21014664
iridium;3,3,4,4-tetramethyl-2-phenylquinoline
CID 58982990
iridium;phenylbenzene
CID 58599975
iridium;5,5,8,8-tetramethyl-3-phenyl-6,7-dihydroisoquinoline
CID 140790056
3-ethyl-3-methyl-6-phenyl-2H-pyridine;iridium
CID 58983166
1-[(Z)-but-1-enyl]-4,4-dimethyl-3H-isoquinoline
CID 131999426
palladium(2+);phenylbenzene
CID 58471959
iridium;2-phenylpyridine;5,5,7,7-tetramethyl-3-phenyl-6H-cyclopenta[c]pyridine
CID 140677107
4,4-dimethyl-2-phenyl-1,3-thiazin-5-one;iridium
CID 58983176
5,5-dimethyl-4-phenyl-1,2-dihydro-3-benzazepine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58983287
CID 164734122
CID 164734122

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-phenyl-3H-isoquinoline;iridium?
The IUPAC name of 4,4-dimethyl-1-phenyl-3H-isoquinoline;iridium (CID 58983011) is 4,4-dimethyl-1-phenyl-3H-isoquinoline;iridium.
What is the SMILES notation for 4,4-dimethyl-1-phenyl-3H-isoquinoline;iridium?
The canonical SMILES for 4,4-dimethyl-1-phenyl-3H-isoquinoline;iridium is CC1(C)CN=C(c2[c-]cccc2)c2ccccc21.[Ir].
What is the InChIKey of 4,4-dimethyl-1-phenyl-3H-isoquinoline;iridium?
The InChIKey is NULBDIGDZZXKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N.Ir/c1-17(2)12-18-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17;/h3-8,10-11H,12H2,1-2H3;/q-1;.
What are the key properties of 4,4-dimethyl-1-phenyl-3H-isoquinoline;iridium?
4,4-dimethyl-1-phenyl-3H-isoquinoline;iridium has a molecular weight of 426.54 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-phenyl-3H-isoquinoline;iridium is sourced from PubChem (CID 58983011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).