2-bromo-4,7-dithiophen-2-yl-1,10-phenanthroline

C20H11BrN2S2 — CID 174889255

IUPAC2-bromo-4,7-dithiophen-2-yl-1,10-phenanthroline
SMILESBrc1cc(-c2cccs2)c2ccc3c(-c4cccs4)ccnc3c2n1
InChIInChI=1S/C20H11BrN2S2/c21-18-11-15(17-4-2-10-25-17)14-6-5-13-12(16-3-1-9-24-16)7-8-22-19(13)20(14)23-18/h1-11H
InChIKeySKIVJIOHQVJZDP-UHFFFAOYSA-N
MW423.36 g/mol
LogP7.00
Rot. Bonds2

About 2-bromo-4,7-dithiophen-2-yl-1,10-phenanthroline

2-bromo-4,7-dithiophen-2-yl-1,10-phenanthroline (PubChem CID 174889255) has the molecular formula C20H11BrN2S2 and a molecular weight of 423.36 g/mol. Its IUPAC name is 2-bromo-4,7-dithiophen-2-yl-1,10-phenanthroline.

Molecular Properties

Compound Name2-bromo-4,7-dithiophen-2-yl-1,10-phenanthroline
PubChem CID174889255
Molecular FormulaC20H11BrN2S2
Molecular Weight423.36 g/mol
Exact Mass421.95
IUPAC Name2-bromo-4,7-dithiophen-2-yl-1,10-phenanthroline
SMILESBrc1cc(-c2cccs2)c2ccc3c(-c4cccs4)ccnc3c2n1
InChIInChI=1S/C20H11BrN2S2/c21-18-11-15(17-4-2-10-25-17)14-6-5-13-12(16-3-1-9-24-16)7-8-22-19(13)20(14)23-18/h1-11H
InChIKeySKIVJIOHQVJZDP-UHFFFAOYSA-N
XLogP7.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.36
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(8-methoxy-4-thiophen-2-ylquinolin-7-yl)acetamide
CID 155168948
2-(4-thiophen-2-ylnaphthalen-1-yl)thiophene
CID 824513
2,3-dibromo-5,7-dithiophen-2-ylthieno[3,4-b]pyrazine
CID 71722248
8-methyl-2-phenyl-4-thiophen-2-ylquinoline
CID 174885193
2-methyl-4-thiophen-2-ylquinoline
CID 11746306
2-bromo-N-(2-thiophen-2-ylphenyl)pyridine-4-carboxamide
CID 103754168
8-naphthalen-1-yl-6-thiophen-2-ylquinoline
CID 68627710
2-thiophen-2-ylthiophene;triazine
CID 175444863
CID 89317244
CID 89317244
4,7-diphenyl-1,10-phenanthroline;thorium(4+);tetrachloride
CID 21087820
2-bromo-5-thiophen-2-ylpyrimidine
CID 66520182
2-methyl-3-thiophen-2-ylpyridine
CID 118471782

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,7-dithiophen-2-yl-1,10-phenanthroline?
The IUPAC name of 2-bromo-4,7-dithiophen-2-yl-1,10-phenanthroline (CID 174889255) is 2-bromo-4,7-dithiophen-2-yl-1,10-phenanthroline.
What is the SMILES notation for 2-bromo-4,7-dithiophen-2-yl-1,10-phenanthroline?
The canonical SMILES for 2-bromo-4,7-dithiophen-2-yl-1,10-phenanthroline is Brc1cc(-c2cccs2)c2ccc3c(-c4cccs4)ccnc3c2n1.
What is the InChIKey of 2-bromo-4,7-dithiophen-2-yl-1,10-phenanthroline?
The InChIKey is SKIVJIOHQVJZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrN2S2/c21-18-11-15(17-4-2-10-25-17)14-6-5-13-12(16-3-1-9-24-16)7-8-22-19(13)20(14)23-18/h1-11H.
What are the key properties of 2-bromo-4,7-dithiophen-2-yl-1,10-phenanthroline?
2-bromo-4,7-dithiophen-2-yl-1,10-phenanthroline has a molecular weight of 423.36 g/mol, XLogP of 7.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,7-dithiophen-2-yl-1,10-phenanthroline is sourced from PubChem (CID 174889255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).