tris(4-tert-butylpyridine);tribromoiridium

C27H39Br3IrN3 — CID 58163024

IUPACtris(4-tert-butylpyridine);tribromoiridium
SMILESBr[Ir](Br)Br.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1
InChIInChI=1S/3C9H13N.3BrH.Ir/c3*1-9(2,3)8-4-6-10-7-5-8;;;;/h3*4-7H,1-3H3;3*1H;/q;;;;;;+3/p-3
InChIKeyYUKHJNVPWWXPTN-UHFFFAOYSA-K
MW837.56 g/mol
LogP9.67
Rot. Bonds

About tris(4-tert-butylpyridine);tribromoiridium

tris(4-tert-butylpyridine);tribromoiridium (PubChem CID 58163024) has the molecular formula C27H39Br3IrN3 and a molecular weight of 837.56 g/mol. Its IUPAC name is tris(4-tert-butylpyridine);tribromoiridium.

Molecular Properties

Compound Nametris(4-tert-butylpyridine);tribromoiridium
PubChem CID58163024
Molecular FormulaC27H39Br3IrN3
Molecular Weight837.56 g/mol
Exact Mass835.03
IUPAC Nametris(4-tert-butylpyridine);tribromoiridium
SMILESBr[Ir](Br)Br.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1
InChIInChI=1S/3C9H13N.3BrH.Ir/c3*1-9(2,3)8-4-6-10-7-5-8;;;;/h3*4-7H,1-3H3;3*1H;/q;;;;;;+3/p-3
InChIKeyYUKHJNVPWWXPTN-UHFFFAOYSA-K
XLogP9.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.56
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tris(4-tert-butylpyridine);tribromoiridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetrakis(4-tert-butylpyridine);bis(molybdenum(2+));tetrachloride
CID 139134561
4-tert-butylpyridine;formic acid
CID 174881162
4-(2-pyridin-4-ylpropan-2-yl)pyridine
CID 20584229
4-(1,1-diiodoethyl)pyridine
CID 174356273
4-[1-(4-tert-butylphenyl)-2-methylpropan-2-yl]pyridine
CID 170383941
tert-butylbenzene;2-tert-butylpyridine;4-tert-butylpyridine
CID 159945817
4-[(4-tert-butylphenyl)-(4-chlorophenyl)-methoxymethyl]pyridine
CID 132608393
1,1-difluoro-2-methyl-1-pyridin-4-ylpropan-2-amine
CID 116839462
3,4-ditert-butylpyridine
CID 13244751
4-(2-piperidin-4-ylpropan-2-yl)pyridine
CID 83908687
tert-butylbenzene;ethane;methane;2-methylpropane;pyridine
CID 162015945
(1R)-1-cyclopropyl-1-pyridin-4-ylethanol
CID 124746902

Frequently Asked Questions

What is the IUPAC name of tris(4-tert-butylpyridine);tribromoiridium?
The IUPAC name of tris(4-tert-butylpyridine);tribromoiridium (CID 58163024) is tris(4-tert-butylpyridine);tribromoiridium.
What is the SMILES notation for tris(4-tert-butylpyridine);tribromoiridium?
The canonical SMILES for tris(4-tert-butylpyridine);tribromoiridium is Br[Ir](Br)Br.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.
What is the InChIKey of tris(4-tert-butylpyridine);tribromoiridium?
The InChIKey is YUKHJNVPWWXPTN-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H13N.3BrH.Ir/c3*1-9(2,3)8-4-6-10-7-5-8;;;;/h3*4-7H,1-3H3;3*1H;/q;;;;;;+3/p-3.
What are the key properties of tris(4-tert-butylpyridine);tribromoiridium?
tris(4-tert-butylpyridine);tribromoiridium has a molecular weight of 837.56 g/mol, XLogP of 9.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-tert-butylpyridine);tribromoiridium is sourced from PubChem (CID 58163024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).