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

C28H24IrN- — CID 59621880

IUPAC6-[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
SMILESCc1c(-c2[c-]ccc(-c3ccc(C(C)(C)C)cc3)c2)nc2cccc3c2c1C=C3.[Ir]
InChIInChI=1S/C28H24N.Ir/c1-18-24-16-13-20-7-6-10-25(26(20)24)29-27(18)22-9-5-8-21(17-22)19-11-14-23(15-12-19)28(2,3)4;/h5-8,10-17H,1-4H3;/q-1;
InChIKeyIDMIKZMBLIHTCR-UHFFFAOYSA-N
MW566.72 g/mol
LogP7.46
Rot. Bonds2

About 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

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 (PubChem CID 59621880) has the molecular formula C28H24IrN- and a molecular weight of 566.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID59621880
Molecular FormulaC28H24IrN-
Molecular Weight566.72 g/mol
Exact Mass567.15
IUPAC Name6-[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
SMILESCc1c(-c2[c-]ccc(-c3ccc(C(C)(C)C)cc3)c2)nc2cccc3c2c1C=C3.[Ir]
InChIInChI=1S/C28H24N.Ir/c1-18-24-16-13-20-7-6-10-25(26(20)24)29-27(18)22-9-5-8-21(17-22)19-11-14-23(15-12-19)28(2,3)4;/h5-8,10-17H,1-4H3;/q-1;
InChIKeyIDMIKZMBLIHTCR-UHFFFAOYSA-N
XLogP7.46
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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-(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
4-[3-[5-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]pyrimidin-2-yl]benzene-4-id-1-yl]-N,N-bis(4-tert-butylphenyl)aniline;iridium
CID 155784368
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
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-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid
CID 59621725
CID 59621930
CID 59621930

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2[c-]ccc(-c3ccc(C(C)(C)C)cc3)c2)nc2cccc3c2c1C=C3.[Ir].
What is the InChIKey of 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?
The InChIKey is IDMIKZMBLIHTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N.Ir/c1-18-24-16-13-20-7-6-10-25(26(20)24)29-27(18)22-9-5-8-21(17-22)19-11-14-23(15-12-19)28(2,3)4;/h5-8,10-17H,1-4H3;/q-1;.
What are the key properties of 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?
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 has a molecular weight of 566.72 g/mol, XLogP of 7.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59621880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).