2,5-bis(4-bromonaphthalen-1-yl)-2,1,3-benzothiadiazol-2-ium

C26H15Br2N2S+ — CID 172860471

IUPAC2,5-bis(4-bromonaphthalen-1-yl)-2,1,3-benzothiadiazol-2-ium
SMILESBrc1ccc(-c2ccc3n[s+](-c4ccc(Br)c5ccccc45)nc3c2)c2ccccc12
InChIInChI=1S/C26H15Br2N2S/c27-22-11-10-17(18-5-1-2-6-19(18)22)16-9-13-24-25(15-16)30-31(29-24)26-14-12-23(28)20-7-3-4-8-21(20)26/h1-15H/q+1
InChIKeyZGYAXMYXSKSCRC-UHFFFAOYSA-N
MW547.30 g/mol
LogP8.87
Rot. Bonds2

About 2,5-bis(4-bromonaphthalen-1-yl)-2,1,3-benzothiadiazol-2-ium

2,5-bis(4-bromonaphthalen-1-yl)-2,1,3-benzothiadiazol-2-ium (PubChem CID 172860471) has the molecular formula C26H15Br2N2S+ and a molecular weight of 547.30 g/mol. Its IUPAC name is 2,5-bis(4-bromonaphthalen-1-yl)-2,1,3-benzothiadiazol-2-ium.

Molecular Properties

Compound Name2,5-bis(4-bromonaphthalen-1-yl)-2,1,3-benzothiadiazol-2-ium
PubChem CID172860471
Molecular FormulaC26H15Br2N2S+
Molecular Weight547.30 g/mol
Exact Mass544.93
IUPAC Name2,5-bis(4-bromonaphthalen-1-yl)-2,1,3-benzothiadiazol-2-ium
SMILESBrc1ccc(-c2ccc3n[s+](-c4ccc(Br)c5ccccc45)nc3c2)c2ccccc12
InChIInChI=1S/C26H15Br2N2S/c27-22-11-10-17(18-5-1-2-6-19(18)22)16-9-13-24-25(15-16)30-31(29-24)26-14-12-23(28)20-7-3-4-8-21(20)26/h1-15H/q+1
InChIKeyZGYAXMYXSKSCRC-UHFFFAOYSA-N
XLogP8.87
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.30
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-bromonaphthalen-1-yl)-2,1,3-benzothiadiazol-2-ium?
The IUPAC name of 2,5-bis(4-bromonaphthalen-1-yl)-2,1,3-benzothiadiazol-2-ium (CID 172860471) is 2,5-bis(4-bromonaphthalen-1-yl)-2,1,3-benzothiadiazol-2-ium.
What is the SMILES notation for 2,5-bis(4-bromonaphthalen-1-yl)-2,1,3-benzothiadiazol-2-ium?
The canonical SMILES for 2,5-bis(4-bromonaphthalen-1-yl)-2,1,3-benzothiadiazol-2-ium is Brc1ccc(-c2ccc3n[s+](-c4ccc(Br)c5ccccc45)nc3c2)c2ccccc12.
What is the InChIKey of 2,5-bis(4-bromonaphthalen-1-yl)-2,1,3-benzothiadiazol-2-ium?
The InChIKey is ZGYAXMYXSKSCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15Br2N2S/c27-22-11-10-17(18-5-1-2-6-19(18)22)16-9-13-24-25(15-16)30-31(29-24)26-14-12-23(28)20-7-3-4-8-21(20)26/h1-15H/q+1.
What are the key properties of 2,5-bis(4-bromonaphthalen-1-yl)-2,1,3-benzothiadiazol-2-ium?
2,5-bis(4-bromonaphthalen-1-yl)-2,1,3-benzothiadiazol-2-ium has a molecular weight of 547.30 g/mol, XLogP of 8.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-bromonaphthalen-1-yl)-2,1,3-benzothiadiazol-2-ium is sourced from PubChem (CID 172860471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).