6-(3-tert-butylbenzene-6-id-1-yl)-5-methyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium

C22H20IrN- — CID 59622181

IUPAC6-(3-tert-butylbenzene-6-id-1-yl)-5-methyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium
SMILESCc1c(-c2[c-]ccc(C(C)(C)C)c2)nc2cccc3c2c1C=C3.[Ir]
InChIInChI=1S/C22H20N.Ir/c1-14-18-12-11-15-7-6-10-19(20(15)18)23-21(14)16-8-5-9-17(13-16)22(2,3)4;/h5-7,9-13H,1-4H3;/q-1;
InChIKeyYJQBJIDRZXNJOC-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.79
Rot. Bonds1

About 6-(3-tert-butylbenzene-6-id-1-yl)-5-methyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium

6-(3-tert-butylbenzene-6-id-1-yl)-5-methyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium (PubChem CID 59622181) has the molecular formula C22H20IrN- and a molecular weight of 490.63 g/mol. Its IUPAC name is 6-(3-tert-butylbenzene-6-id-1-yl)-5-methyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium.

Molecular Properties

Compound Name6-(3-tert-butylbenzene-6-id-1-yl)-5-methyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium
PubChem CID59622181
Molecular FormulaC22H20IrN-
Molecular Weight490.63 g/mol
Exact Mass491.12
IUPAC Name6-(3-tert-butylbenzene-6-id-1-yl)-5-methyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium
SMILESCc1c(-c2[c-]ccc(C(C)(C)C)c2)nc2cccc3c2c1C=C3.[Ir]
InChIInChI=1S/C22H20N.Ir/c1-14-18-12-11-15-7-6-10-19(20(15)18)23-21(14)16-8-5-9-17(13-16)22(2,3)4;/h5-7,9-13H,1-4H3;/q-1;
InChIKeyYJQBJIDRZXNJOC-UHFFFAOYSA-N
XLogP5.79
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.79
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

6-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]-5-methyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium
CID 59621880
6-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]-5,11-dimethyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaene;iridium
CID 59622037
iridium;6-[3-(trifluoromethyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621575
iridium;6-[3-(2-methylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621999
iridium;6-[3-(3-methylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621870
CID 59621930
CID 59621930
iridium;6-[3-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621941
6-[3-(3,5-diphenylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium
CID 59621695
6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;platinum
CID 59621960
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
4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 149363015
(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621838

Frequently Asked Questions

What is the IUPAC name of 6-(3-tert-butylbenzene-6-id-1-yl)-5-methyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium?
The IUPAC name of 6-(3-tert-butylbenzene-6-id-1-yl)-5-methyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium (CID 59622181) is 6-(3-tert-butylbenzene-6-id-1-yl)-5-methyl-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-tert-butylbenzene-6-id-1-yl)-5-methyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium?
The canonical SMILES for 6-(3-tert-butylbenzene-6-id-1-yl)-5-methyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium is Cc1c(-c2[c-]ccc(C(C)(C)C)c2)nc2cccc3c2c1C=C3.[Ir].
What is the InChIKey of 6-(3-tert-butylbenzene-6-id-1-yl)-5-methyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium?
The InChIKey is YJQBJIDRZXNJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N.Ir/c1-14-18-12-11-15-7-6-10-19(20(15)18)23-21(14)16-8-5-9-17(13-16)22(2,3)4;/h5-7,9-13H,1-4H3;/q-1;.
What are the key properties of 6-(3-tert-butylbenzene-6-id-1-yl)-5-methyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium?
6-(3-tert-butylbenzene-6-id-1-yl)-5-methyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium has a molecular weight of 490.63 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-tert-butylbenzene-6-id-1-yl)-5-methyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium is sourced from PubChem (CID 59622181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).