4,10-dibromo-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C15H9Br2NOS2 — CID 178132392

IUPAC4,10-dibromo-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCOc1ccc(-n2c3cc(Br)sc3c3sc(Br)cc32)cc1
InChIInChI=1S/C15H9Br2NOS2/c1-19-9-4-2-8(3-5-9)18-10-6-12(16)20-14(10)15-11(18)7-13(17)21-15/h2-7H,1H3
InChIKeyMUWUUOXNACSNKD-UHFFFAOYSA-N
MW443.19 g/mol
LogP6.44
Rot. Bonds2

About 4,10-dibromo-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

4,10-dibromo-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 178132392) has the molecular formula C15H9Br2NOS2 and a molecular weight of 443.19 g/mol. Its IUPAC name is 4,10-dibromo-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name4,10-dibromo-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID178132392
Molecular FormulaC15H9Br2NOS2
Molecular Weight443.19 g/mol
Exact Mass440.85
IUPAC Name4,10-dibromo-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCOc1ccc(-n2c3cc(Br)sc3c3sc(Br)cc32)cc1
InChIInChI=1S/C15H9Br2NOS2/c1-19-9-4-2-8(3-5-9)18-10-6-12(16)20-14(10)15-11(18)7-13(17)21-15/h2-7H,1H3
InChIKeyMUWUUOXNACSNKD-UHFFFAOYSA-N
XLogP6.44
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.19
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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7-tert-butyl-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine
CID 90966685
N,N'-di(p-anisyl)bis(thienopyrrolo)thiophene
CID 101583428
4,5,9,10-Tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 102298180
1-(4-Methoxyphenyl)-2,5-dithiophen-2-ylpyrrole
CID 86204778
2-[2-[4-(3,11-Dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenoxy]ethoxy]ethanol
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6-[4-(3,11-Dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenoxy]hexane-1,1-diol
CID 138502499
6-[4-(4,10-Dimethyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl)phenoxy]hexanoic acid
CID 141650068
2-Bromo-4-(4-octoxyphenyl)thieno[3,2-b]indole
CID 152731761
2,6-Dibromo-4-(4-methoxyphenyl)thieno[3,2-b]indole
CID 176893645
7-(4-Methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarbaldehyde
CID 178132394
7-(4-Hexoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 102134746

Frequently Asked Questions

What is the IUPAC name of 4,10-dibromo-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 4,10-dibromo-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 178132392) is 4,10-dibromo-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 4,10-dibromo-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 4,10-dibromo-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is COc1ccc(-n2c3cc(Br)sc3c3sc(Br)cc32)cc1.
What is the InChIKey of 4,10-dibromo-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is MUWUUOXNACSNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br2NOS2/c1-19-9-4-2-8(3-5-9)18-10-6-12(16)20-14(10)15-11(18)7-13(17)21-15/h2-7H,1H3.
What are the key properties of 4,10-dibromo-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
4,10-dibromo-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 443.19 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dibromo-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 178132392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).