1,3-dibromothieno[3,4-f][1,10]phenanthroline

C14H6Br2N2S — CID 138982030

IUPAC1,3-dibromothieno[3,4-f][1,10]phenanthroline
SMILESBrc1sc(Br)c2c3cccnc3c3ncccc3c12
InChIInChI=1S/C14H6Br2N2S/c15-13-9-7-3-1-5-17-11(7)12-8(4-2-6-18-12)10(9)14(16)19-13/h1-6H
InChIKeyMIOYPOWZKNKGNJ-UHFFFAOYSA-N
MW394.09 g/mol
LogP5.52
Rot. Bonds

About 1,3-dibromothieno[3,4-f][1,10]phenanthroline

1,3-dibromothieno[3,4-f][1,10]phenanthroline (PubChem CID 138982030) has the molecular formula C14H6Br2N2S and a molecular weight of 394.09 g/mol. Its IUPAC name is 1,3-dibromothieno[3,4-f][1,10]phenanthroline.

Molecular Properties

Compound Name1,3-dibromothieno[3,4-f][1,10]phenanthroline
PubChem CID138982030
Molecular FormulaC14H6Br2N2S
Molecular Weight394.09 g/mol
Exact Mass391.86
IUPAC Name1,3-dibromothieno[3,4-f][1,10]phenanthroline
SMILESBrc1sc(Br)c2c3cccnc3c3ncccc3c12
InChIInChI=1S/C14H6Br2N2S/c15-13-9-7-3-1-5-17-11(7)12-8(4-2-6-18-12)10(9)14(16)19-13/h1-6H
InChIKeyMIOYPOWZKNKGNJ-UHFFFAOYSA-N
XLogP5.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.09
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromothieno[3,4-f][1,10]phenanthroline?
The IUPAC name of 1,3-dibromothieno[3,4-f][1,10]phenanthroline (CID 138982030) is 1,3-dibromothieno[3,4-f][1,10]phenanthroline.
What is the SMILES notation for 1,3-dibromothieno[3,4-f][1,10]phenanthroline?
The canonical SMILES for 1,3-dibromothieno[3,4-f][1,10]phenanthroline is Brc1sc(Br)c2c3cccnc3c3ncccc3c12.
What is the InChIKey of 1,3-dibromothieno[3,4-f][1,10]phenanthroline?
The InChIKey is MIOYPOWZKNKGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Br2N2S/c15-13-9-7-3-1-5-17-11(7)12-8(4-2-6-18-12)10(9)14(16)19-13/h1-6H.
What are the key properties of 1,3-dibromothieno[3,4-f][1,10]phenanthroline?
1,3-dibromothieno[3,4-f][1,10]phenanthroline has a molecular weight of 394.09 g/mol, XLogP of 5.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromothieno[3,4-f][1,10]phenanthroline is sourced from PubChem (CID 138982030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).