6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;iridium

C14H18IrN- — CID 58983282

IUPAC6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;iridium
SMILESCC1(C)CCCCN=C1c1[c-]cccc1.[Ir]
InChIInChI=1S/C14H18N.Ir/c1-14(2)10-6-7-11-15-13(14)12-8-4-3-5-9-12;/h3-5,8H,6-7,10-11H2,1-2H3;/q-1;
InChIKeyZORHMXTUKLJKSI-UHFFFAOYSA-N
MW392.52 g/mol
LogP3.48
Rot. Bonds1

About 6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;iridium

6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;iridium (PubChem CID 58983282) has the molecular formula C14H18IrN- and a molecular weight of 392.52 g/mol. Its IUPAC name is 6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;iridium.

Molecular Properties

Compound Name6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;iridium
PubChem CID58983282
Molecular FormulaC14H18IrN-
Molecular Weight392.52 g/mol
Exact Mass393.11
IUPAC Name6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;iridium
SMILESCC1(C)CCCCN=C1c1[c-]cccc1.[Ir]
InChIInChI=1S/C14H18N.Ir/c1-14(2)10-6-7-11-15-13(14)12-8-4-3-5-9-12;/h3-5,8H,6-7,10-11H2,1-2H3;/q-1;
InChIKeyZORHMXTUKLJKSI-UHFFFAOYSA-N
XLogP3.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;iridium?
The IUPAC name of 6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;iridium (CID 58983282) is 6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;iridium.
What is the SMILES notation for 6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;iridium?
The canonical SMILES for 6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;iridium is CC1(C)CCCCN=C1c1[c-]cccc1.[Ir].
What is the InChIKey of 6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;iridium?
The InChIKey is ZORHMXTUKLJKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N.Ir/c1-14(2)10-6-7-11-15-13(14)12-8-4-3-5-9-12;/h3-5,8H,6-7,10-11H2,1-2H3;/q-1;.
What are the key properties of 6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;iridium?
6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;iridium has a molecular weight of 392.52 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-7-phenyl-2,3,4,5-tetrahydroazepine;iridium is sourced from PubChem (CID 58983282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).