3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium

C27H28IrN3- — CID 140786479

IUPAC3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium
SMILESCC(C)(C)c1cc(C(C)(C)C)nc(-c2cc[c-]c(-c3cc4ccccc4cn3)c2)n1.[Ir]
InChIInChI=1S/C27H28N3.Ir/c1-26(2,3)23-16-24(27(4,5)6)30-25(29-23)20-13-9-12-19(14-20)22-15-18-10-7-8-11-21(18)17-28-22;/h7-11,13-17H,1-6H3;/q-1;
InChIKeySRAKRJUYMULRIW-UHFFFAOYSA-N
MW586.76 g/mol
LogP6.75
Rot. Bonds2

About 3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium

3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium (PubChem CID 140786479) has the molecular formula C27H28IrN3- and a molecular weight of 586.76 g/mol. Its IUPAC name is 3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium.

Molecular Properties

Compound Name3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium
PubChem CID140786479
Molecular FormulaC27H28IrN3-
Molecular Weight586.76 g/mol
Exact Mass587.19
IUPAC Name3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium
SMILESCC(C)(C)c1cc(C(C)(C)C)nc(-c2cc[c-]c(-c3cc4ccccc4cn3)c2)n1.[Ir]
InChIInChI=1S/C27H28N3.Ir/c1-26(2,3)23-16-24(27(4,5)6)30-25(29-23)20-13-9-12-19(14-20)22-15-18-10-7-8-11-21(18)17-28-22;/h7-11,13-17H,1-6H3;/q-1;
InChIKeySRAKRJUYMULRIW-UHFFFAOYSA-N
XLogP6.75
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.76
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium
CID 140786199
3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline
CID 118642270
3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786291
3-[3-[4-(3,5-diphenylphenyl)-6-[3-phenyl-5-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140786374
iridium;3-(3-pyridin-3-ylbenzene-6-id-1-yl)isoquinoline
CID 140786386
iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 155620539
iridium(3+);2-methanidyloxypropane;3-phenylisoquinoline
CID 155610283
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline
CID 58239785
4,6-ditert-butyl-2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]pyrimidine
CID 140838867
iridium;5-methyl-2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine
CID 59294837
CID 140756488
CID 140756488
2,4-bis(4-tert-butylphenyl)-6-(2-phenyl-4-pyridinyl)-1,3,5-triazine;carbanylium;iridium;methanidylchloranium
CID 153452535

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium?
The IUPAC name of 3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium (CID 140786479) is 3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium.
What is the SMILES notation for 3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium?
The canonical SMILES for 3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium is CC(C)(C)c1cc(C(C)(C)C)nc(-c2cc[c-]c(-c3cc4ccccc4cn3)c2)n1.[Ir].
What is the InChIKey of 3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium?
The InChIKey is SRAKRJUYMULRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N3.Ir/c1-26(2,3)23-16-24(27(4,5)6)30-25(29-23)20-13-9-12-19(14-20)22-15-18-10-7-8-11-21(18)17-28-22;/h7-11,13-17H,1-6H3;/q-1;.
What are the key properties of 3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium?
3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium has a molecular weight of 586.76 g/mol, XLogP of 6.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium is sourced from PubChem (CID 140786479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).