2,5-bis(8-bromonaphthalen-1-yl)-8λ4-thia-7,9-diazoniabicyclo[4.3.0]nona-1(9),2,4,6,7,8-hexaene

C26H14Br2N2S+2 — CID 162770619

IUPAC2,5-bis(8-bromonaphthalen-1-yl)-8λ4-thia-7,9-diazoniabicyclo[4.3.0]nona-1(9),2,4,6,7,8-hexaene
SMILESBrc1cccc2cccc(-c3ccc(-c4cccc5cccc(Br)c45)c4c3=[N+]=S=[N+]=4)c12
InChIInChI=1S/C26H14Br2N2S/c27-21-11-3-7-15-5-1-9-17(23(15)21)19-13-14-20(26-25(19)29-31-30-26)18-10-2-6-16-8-4-12-22(28)24(16)18/h1-14H/q+2
InChIKeyBUOVFEFBMARTOW-UHFFFAOYSA-N
MW546.29 g/mol
LogP5.69
Rot. Bonds2

About 2,5-bis(8-bromonaphthalen-1-yl)-8λ4-thia-7,9-diazoniabicyclo[4.3.0]nona-1(9),2,4,6,7,8-hexaene

2,5-bis(8-bromonaphthalen-1-yl)-8λ4-thia-7,9-diazoniabicyclo[4.3.0]nona-1(9),2,4,6,7,8-hexaene (PubChem CID 162770619) has the molecular formula C26H14Br2N2S+2 and a molecular weight of 546.29 g/mol. Its IUPAC name is 2,5-bis(8-bromonaphthalen-1-yl)-8λ4-thia-7,9-diazoniabicyclo[4.3.0]nona-1(9),2,4,6,7,8-hexaene.

Molecular Properties

Compound Name2,5-bis(8-bromonaphthalen-1-yl)-8λ4-thia-7,9-diazoniabicyclo[4.3.0]nona-1(9),2,4,6,7,8-hexaene
PubChem CID162770619
Molecular FormulaC26H14Br2N2S+2
Molecular Weight546.29 g/mol
Exact Mass543.92
IUPAC Name2,5-bis(8-bromonaphthalen-1-yl)-8λ4-thia-7,9-diazoniabicyclo[4.3.0]nona-1(9),2,4,6,7,8-hexaene
SMILESBrc1cccc2cccc(-c3ccc(-c4cccc5cccc(Br)c45)c4c3=[N+]=S=[N+]=4)c12
InChIInChI=1S/C26H14Br2N2S/c27-21-11-3-7-15-5-1-9-17(23(15)21)19-13-14-20(26-25(19)29-31-30-26)18-10-2-6-16-8-4-12-22(28)24(16)18/h1-14H/q+2
InChIKeyBUOVFEFBMARTOW-UHFFFAOYSA-N
XLogP5.69
TPSA28.20 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.29
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2,5-bis(8-bromonaphthalen-1-yl)-8λ4-thia-7,9-diazoniabicyclo[4.3.0]nona-1(9),2,4,6,7,8-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(8-bromonaphthalen-1-yl)-8λ4-thia-7,9-diazoniabicyclo[4.3.0]nona-1(9),2,4,6,7,8-hexaene?
The IUPAC name of 2,5-bis(8-bromonaphthalen-1-yl)-8λ4-thia-7,9-diazoniabicyclo[4.3.0]nona-1(9),2,4,6,7,8-hexaene (CID 162770619) is 2,5-bis(8-bromonaphthalen-1-yl)-8λ4-thia-7,9-diazoniabicyclo[4.3.0]nona-1(9),2,4,6,7,8-hexaene.
What is the SMILES notation for 2,5-bis(8-bromonaphthalen-1-yl)-8λ4-thia-7,9-diazoniabicyclo[4.3.0]nona-1(9),2,4,6,7,8-hexaene?
The canonical SMILES for 2,5-bis(8-bromonaphthalen-1-yl)-8λ4-thia-7,9-diazoniabicyclo[4.3.0]nona-1(9),2,4,6,7,8-hexaene is Brc1cccc2cccc(-c3ccc(-c4cccc5cccc(Br)c45)c4c3=[N+]=S=[N+]=4)c12.
What is the InChIKey of 2,5-bis(8-bromonaphthalen-1-yl)-8λ4-thia-7,9-diazoniabicyclo[4.3.0]nona-1(9),2,4,6,7,8-hexaene?
The InChIKey is BUOVFEFBMARTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14Br2N2S/c27-21-11-3-7-15-5-1-9-17(23(15)21)19-13-14-20(26-25(19)29-31-30-26)18-10-2-6-16-8-4-12-22(28)24(16)18/h1-14H/q+2.
What are the key properties of 2,5-bis(8-bromonaphthalen-1-yl)-8λ4-thia-7,9-diazoniabicyclo[4.3.0]nona-1(9),2,4,6,7,8-hexaene?
2,5-bis(8-bromonaphthalen-1-yl)-8λ4-thia-7,9-diazoniabicyclo[4.3.0]nona-1(9),2,4,6,7,8-hexaene has a molecular weight of 546.29 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(8-bromonaphthalen-1-yl)-8λ4-thia-7,9-diazoniabicyclo[4.3.0]nona-1(9),2,4,6,7,8-hexaene is sourced from PubChem (CID 162770619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).