3,3,5-trimethylhexylindigane

C9H21In — CID 174462219

IUPAC3,3,5-trimethylhexylindigane
SMILESCC(C)CC(C)(C)CC[InH2]
InChIInChI=1S/C9H19.In.2H/c1-6-9(4,5)7-8(2)3;;;/h8H,1,6-7H2,2-5H3;;;
InChIKeyXIURCXZLPJTWKU-UHFFFAOYSA-N
MW244.08 g/mol
LogP2.50
Rot. Bonds4

About 3,3,5-trimethylhexylindigane

3,3,5-trimethylhexylindigane (PubChem CID 174462219) has the molecular formula C9H21In and a molecular weight of 244.08 g/mol. Its IUPAC name is 3,3,5-trimethylhexylindigane.

Molecular Properties

Compound Name3,3,5-trimethylhexylindigane
PubChem CID174462219
Molecular FormulaC9H21In
Molecular Weight244.08 g/mol
Exact Mass244.07
IUPAC Name3,3,5-trimethylhexylindigane
SMILESCC(C)CC(C)(C)CC[InH2]
InChIInChI=1S/C9H19.In.2H/c1-6-9(4,5)7-8(2)3;;;/h8H,1,6-7H2,2-5H3;;;
InChIKeyXIURCXZLPJTWKU-UHFFFAOYSA-N
XLogP2.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethylhexylindigane?
The IUPAC name of 3,3,5-trimethylhexylindigane (CID 174462219) is 3,3,5-trimethylhexylindigane.
What is the SMILES notation for 3,3,5-trimethylhexylindigane?
The canonical SMILES for 3,3,5-trimethylhexylindigane is CC(C)CC(C)(C)CC[InH2].
What is the InChIKey of 3,3,5-trimethylhexylindigane?
The InChIKey is XIURCXZLPJTWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19.In.2H/c1-6-9(4,5)7-8(2)3;;;/h8H,1,6-7H2,2-5H3;;;.
What are the key properties of 3,3,5-trimethylhexylindigane?
3,3,5-trimethylhexylindigane has a molecular weight of 244.08 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethylhexylindigane is sourced from PubChem (CID 174462219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).