6-(3-cyclohexylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium

C23H20IrN- — CID 59621526

IUPAC6-(3-cyclohexylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium
SMILES[Ir].[c-]1ccc(C2CCCCC2)cc1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C23H20N.Ir/c1-2-6-16(7-3-1)18-9-4-10-19(14-18)22-15-20-13-12-17-8-5-11-21(24-22)23(17)20;/h4-5,8-9,11-16H,1-3,6-7H2;/q-1;
InChIKeyLJXHYSGYGNSQGU-UHFFFAOYSA-N
MW502.64 g/mol
LogP6.23
Rot. Bonds2

About 6-(3-cyclohexylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium

6-(3-cyclohexylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium (PubChem CID 59621526) has the molecular formula C23H20IrN- and a molecular weight of 502.64 g/mol. Its IUPAC name is 6-(3-cyclohexylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium.

Molecular Properties

Compound Name6-(3-cyclohexylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium
PubChem CID59621526
Molecular FormulaC23H20IrN-
Molecular Weight502.64 g/mol
Exact Mass503.12
IUPAC Name6-(3-cyclohexylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium
SMILES[Ir].[c-]1ccc(C2CCCCC2)cc1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C23H20N.Ir/c1-2-6-16(7-3-1)18-9-4-10-19(14-18)22-15-20-13-12-17-8-5-11-21(24-22)23(17)20;/h4-5,8-9,11-16H,1-3,6-7H2;/q-1;
InChIKeyLJXHYSGYGNSQGU-UHFFFAOYSA-N
XLogP6.23
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 56.23
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-(3-cyclohexylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium?
The IUPAC name of 6-(3-cyclohexylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium (CID 59621526) is 6-(3-cyclohexylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium.
What is the SMILES notation for 6-(3-cyclohexylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium?
The canonical SMILES for 6-(3-cyclohexylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium is [Ir].[c-]1ccc(C2CCCCC2)cc1-c1cc2c3c(cccc3n1)C=C2.
What is the InChIKey of 6-(3-cyclohexylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium?
The InChIKey is LJXHYSGYGNSQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N.Ir/c1-2-6-16(7-3-1)18-9-4-10-19(14-18)22-15-20-13-12-17-8-5-11-21(24-22)23(17)20;/h4-5,8-9,11-16H,1-3,6-7H2;/q-1;.
What are the key properties of 6-(3-cyclohexylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium?
6-(3-cyclohexylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium has a molecular weight of 502.64 g/mol, XLogP of 6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyclohexylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium is sourced from PubChem (CID 59621526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).