iridium;1-phenyl-4a,8a-dihydroisoquinoline

C15H12IrN- — CID 58090503

IUPACiridium;1-phenyl-4a,8a-dihydroisoquinoline
SMILES[Ir].[c-]1ccccc1C1=NC=CC2C=CC=CC12
InChIInChI=1S/C15H12N.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-7,9-12,14H;/q-1;
InChIKeyPKWSWGJWIMOPGR-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.16
Rot. Bonds1

About iridium;1-phenyl-4a,8a-dihydroisoquinoline

iridium;1-phenyl-4a,8a-dihydroisoquinoline (PubChem CID 58090503) has the molecular formula C15H12IrN- and a molecular weight of 398.49 g/mol. Its IUPAC name is iridium;1-phenyl-4a,8a-dihydroisoquinoline.

Molecular Properties

Compound Nameiridium;1-phenyl-4a,8a-dihydroisoquinoline
PubChem CID58090503
Molecular FormulaC15H12IrN-
Molecular Weight398.49 g/mol
Exact Mass399.06
IUPAC Nameiridium;1-phenyl-4a,8a-dihydroisoquinoline
SMILES[Ir].[c-]1ccccc1C1=NC=CC2C=CC=CC12
InChIInChI=1S/C15H12N.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-7,9-12,14H;/q-1;
InChIKeyPKWSWGJWIMOPGR-UHFFFAOYSA-N
XLogP3.16
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.16
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

7-methyl-7H-indole
CID 20381758
Dibenzo[d,f]indole
CID 21886943
1H-naphtho[1,2-f]indole
CID 21888127
2,2a,8,9-Tetrahydrobenzo[cd]indole
CID 57214759
Iridium;2-phenyl-3,4-dihydropyridine
CID 58695375
4,4a-Dihydroquinoline
CID 68061639
12-Azatetracyclo[12.4.0.01,6.06,11]octadeca-2,4,7,9,11,13,15,17-octaene
CID 69134422
6-methyl-6,7-dihydro-5H-indole
CID 69703521
7,17-Diazatetracyclo[8.7.0.01,6.011,16]heptadeca-2,4,6,8,10,12,14,16-octaene
CID 87536144
5-Methyl-4,4a-dihydroquinoline
CID 88988299
7-Methyl-4,4a-dihydroquinoline
CID 89214084
4,4a,5,6-Tetrahydroquinoline
CID 121429499

Frequently Asked Questions

What is the IUPAC name of iridium;1-phenyl-4a,8a-dihydroisoquinoline?
The IUPAC name of iridium;1-phenyl-4a,8a-dihydroisoquinoline (CID 58090503) is iridium;1-phenyl-4a,8a-dihydroisoquinoline.
What is the SMILES notation for iridium;1-phenyl-4a,8a-dihydroisoquinoline?
The canonical SMILES for iridium;1-phenyl-4a,8a-dihydroisoquinoline is [Ir].[c-]1ccccc1C1=NC=CC2C=CC=CC12.
What is the InChIKey of iridium;1-phenyl-4a,8a-dihydroisoquinoline?
The InChIKey is PKWSWGJWIMOPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h1-7,9-12,14H;/q-1;.
What are the key properties of iridium;1-phenyl-4a,8a-dihydroisoquinoline?
iridium;1-phenyl-4a,8a-dihydroisoquinoline has a molecular weight of 398.49 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-phenyl-4a,8a-dihydroisoquinoline is sourced from PubChem (CID 58090503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).