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

C29H26IrN- — CID 59622037

IUPAC6-[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
SMILESCc1ccc2nc(-c3[c-]ccc(-c4ccc(C(C)(C)C)cc4)c3)c(C)c3c2c1C=C3.[Ir]
InChIInChI=1S/C29H26N.Ir/c1-18-9-16-26-27-24(18)14-15-25(27)19(2)28(30-26)22-8-6-7-21(17-22)20-10-12-23(13-11-20)29(3,4)5;/h6-7,9-17H,1-5H3;/q-1;
InChIKeySLOVBSLPSOIEKZ-UHFFFAOYSA-N
MW580.75 g/mol
LogP7.76
Rot. Bonds2

About 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

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 (PubChem CID 59622037) has the molecular formula C29H26IrN- and a molecular weight of 580.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID59622037
Molecular FormulaC29H26IrN-
Molecular Weight580.75 g/mol
Exact Mass581.17
IUPAC Name6-[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
SMILESCc1ccc2nc(-c3[c-]ccc(-c4ccc(C(C)(C)C)cc4)c3)c(C)c3c2c1C=C3.[Ir]
InChIInChI=1S/C29H26N.Ir/c1-18-9-16-26-27-24(18)14-15-25(27)19(2)28(30-26)22-8-6-7-21(17-22)20-10-12-23(13-11-20)29(3,4)5;/h6-7,9-17H,1-5H3;/q-1;
InChIKeySLOVBSLPSOIEKZ-UHFFFAOYSA-N
XLogP7.76
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 57.76
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]-5,11-dimethyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaene;iridium with MolForge

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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-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
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
5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-3-methyl-1,2,4-triazole;5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-1,3-dimethyl-1,2,4-triazole;1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-dimethylphenyl]-3-methyl-5-phenyl-1,2,4-triazole;5-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-1,3-dimethyl-1,2,4-triazole;tetrakis(iridium)
CID 158995743
2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]-3-methylpyridine;iridium
CID 140587226
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
2-[3-[3,5-bis[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140720975
2-[3-[3,5-bis(4-tert-butylphenyl)-2-methylphenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)imidazole;1-[4-[3,5-bis(4-tert-butylphenyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;1-(2,6-dimethylphenyl)-2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]imidazole;tris(iridium)
CID 161273432
4-(4-tert-butylphenyl)-2,6-dichloropyridine
CID 170341950
1-tert-butyl-4-[4-(4-tert-butylphenyl)phenyl]-2-methylbenzene
CID 165165056
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2nc(-c3[c-]ccc(-c4ccc(C(C)(C)C)cc4)c3)c(C)c3c2c1C=C3.[Ir].
What is the InChIKey of 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?
The InChIKey is SLOVBSLPSOIEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N.Ir/c1-18-9-16-26-27-24(18)14-15-25(27)19(2)28(30-26)22-8-6-7-21(17-22)20-10-12-23(13-11-20)29(3,4)5;/h6-7,9-17H,1-5H3;/q-1;.
What are the key properties of 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?
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 has a molecular weight of 580.75 g/mol, XLogP of 7.76, 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]-5,11-dimethyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaene;iridium is sourced from PubChem (CID 59622037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).