dimethyl 6,9-dibromophenanthro[9,10-c]thiophene-1,3-dicarboxylate

C20H12Br2O4S — CID 101406188

IUPACdimethyl 6,9-dibromophenanthro[9,10-c]thiophene-1,3-dicarboxylate
SMILESCOC(=O)c1sc(C(=O)OC)c2c3ccc(Br)cc3c3cc(Br)ccc3c12
InChIInChI=1S/C20H12Br2O4S/c1-25-19(23)17-15-11-5-3-9(21)7-13(11)14-8-10(22)4-6-12(14)16(15)18(27-17)20(24)26-2/h3-8H,1-2H3
InChIKeyVXSFRDGSBHYCAY-UHFFFAOYSA-N
MW508.19 g/mol
LogP6.31
Rot. Bonds2

About dimethyl 6,9-dibromophenanthro[9,10-c]thiophene-1,3-dicarboxylate

dimethyl 6,9-dibromophenanthro[9,10-c]thiophene-1,3-dicarboxylate (PubChem CID 101406188) has the molecular formula C20H12Br2O4S and a molecular weight of 508.19 g/mol. Its IUPAC name is dimethyl 6,9-dibromophenanthro[9,10-c]thiophene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6,9-dibromophenanthro[9,10-c]thiophene-1,3-dicarboxylate
PubChem CID101406188
Molecular FormulaC20H12Br2O4S
Molecular Weight508.19 g/mol
Exact Mass505.88
IUPAC Namedimethyl 6,9-dibromophenanthro[9,10-c]thiophene-1,3-dicarboxylate
SMILESCOC(=O)c1sc(C(=O)OC)c2c3ccc(Br)cc3c3cc(Br)ccc3c12
InChIInChI=1S/C20H12Br2O4S/c1-25-19(23)17-15-11-5-3-9(21)7-13(11)14-8-10(22)4-6-12(14)16(15)18(27-17)20(24)26-2/h3-8H,1-2H3
InChIKeyVXSFRDGSBHYCAY-UHFFFAOYSA-N
XLogP6.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.19
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl 6,9-dibromophenanthro[9,10-c]thiophene-1,3-dicarboxylate?
The IUPAC name of dimethyl 6,9-dibromophenanthro[9,10-c]thiophene-1,3-dicarboxylate (CID 101406188) is dimethyl 6,9-dibromophenanthro[9,10-c]thiophene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 6,9-dibromophenanthro[9,10-c]thiophene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 6,9-dibromophenanthro[9,10-c]thiophene-1,3-dicarboxylate is COC(=O)c1sc(C(=O)OC)c2c3ccc(Br)cc3c3cc(Br)ccc3c12.
What is the InChIKey of dimethyl 6,9-dibromophenanthro[9,10-c]thiophene-1,3-dicarboxylate?
The InChIKey is VXSFRDGSBHYCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Br2O4S/c1-25-19(23)17-15-11-5-3-9(21)7-13(11)14-8-10(22)4-6-12(14)16(15)18(27-17)20(24)26-2/h3-8H,1-2H3.
What are the key properties of dimethyl 6,9-dibromophenanthro[9,10-c]thiophene-1,3-dicarboxylate?
dimethyl 6,9-dibromophenanthro[9,10-c]thiophene-1,3-dicarboxylate has a molecular weight of 508.19 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6,9-dibromophenanthro[9,10-c]thiophene-1,3-dicarboxylate is sourced from PubChem (CID 101406188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).