heptakis(2-aminobenzenethiolate);rhenium

C42H42N7ReS7-7 — CID 173374197

IUPACheptakis(2-aminobenzenethiolate);rhenium
SMILESNc1ccccc1[S-].Nc1ccccc1[S-].Nc1ccccc1[S-].Nc1ccccc1[S-].Nc1ccccc1[S-].Nc1ccccc1[S-].Nc1ccccc1[S-].[Re]
InChIInChI=1S/7C6H7NS.Re/c7*7-5-3-1-2-4-6(5)8;/h7*1-4,8H,7H2;/p-7
InChIKeyHBZXFVORBTUNCM-UHFFFAOYSA-G
MW1055.52 g/mol
LogP8.22
Rot. Bonds

About heptakis(2-aminobenzenethiolate);rhenium

heptakis(2-aminobenzenethiolate);rhenium (PubChem CID 173374197) has the molecular formula C42H42N7ReS7-7 and a molecular weight of 1055.52 g/mol. Its IUPAC name is heptakis(2-aminobenzenethiolate);rhenium.

Molecular Properties

Compound Nameheptakis(2-aminobenzenethiolate);rhenium
PubChem CID173374197
Molecular FormulaC42H42N7ReS7-7
Molecular Weight1055.52 g/mol
Exact Mass1055.11
IUPAC Nameheptakis(2-aminobenzenethiolate);rhenium
SMILESNc1ccccc1[S-].Nc1ccccc1[S-].Nc1ccccc1[S-].Nc1ccccc1[S-].Nc1ccccc1[S-].Nc1ccccc1[S-].Nc1ccccc1[S-].[Re]
InChIInChI=1S/7C6H7NS.Re/c7*7-5-3-1-2-4-6(5)8;/h7*1-4,8H,7H2;/p-7
InChIKeyHBZXFVORBTUNCM-UHFFFAOYSA-G
XLogP8.22
TPSA182.14 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001055.52
LogP ≤ 58.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of heptakis(2-aminobenzenethiolate);rhenium?
The IUPAC name of heptakis(2-aminobenzenethiolate);rhenium (CID 173374197) is heptakis(2-aminobenzenethiolate);rhenium.
What is the SMILES notation for heptakis(2-aminobenzenethiolate);rhenium?
The canonical SMILES for heptakis(2-aminobenzenethiolate);rhenium is Nc1ccccc1[S-].Nc1ccccc1[S-].Nc1ccccc1[S-].Nc1ccccc1[S-].Nc1ccccc1[S-].Nc1ccccc1[S-].Nc1ccccc1[S-].[Re].
What is the InChIKey of heptakis(2-aminobenzenethiolate);rhenium?
The InChIKey is HBZXFVORBTUNCM-UHFFFAOYSA-G. The full InChI is InChI=1S/7C6H7NS.Re/c7*7-5-3-1-2-4-6(5)8;/h7*1-4,8H,7H2;/p-7.
What are the key properties of heptakis(2-aminobenzenethiolate);rhenium?
heptakis(2-aminobenzenethiolate);rhenium has a molecular weight of 1055.52 g/mol, XLogP of 8.22, 0 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(2-aminobenzenethiolate);rhenium is sourced from PubChem (CID 173374197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).