4-bromo-7-phenanthren-3-yl-2,1,3-benzothiadiazole

C20H11BrN2S — CID 170540541

IUPAC4-bromo-7-phenanthren-3-yl-2,1,3-benzothiadiazole
SMILESBrc1ccc(-c2ccc3ccc4ccccc4c3c2)c2nsnc12
InChIInChI=1S/C20H11BrN2S/c21-18-10-9-16(19-20(18)23-24-22-19)14-8-7-13-6-5-12-3-1-2-4-15(12)17(13)11-14/h1-11H
InChIKeyFVYSKNFHMMKGHX-UHFFFAOYSA-N
MW391.29 g/mol
LogP6.43
Rot. Bonds1

About 4-bromo-7-phenanthren-3-yl-2,1,3-benzothiadiazole

4-bromo-7-phenanthren-3-yl-2,1,3-benzothiadiazole (PubChem CID 170540541) has the molecular formula C20H11BrN2S and a molecular weight of 391.29 g/mol. Its IUPAC name is 4-bromo-7-phenanthren-3-yl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-bromo-7-phenanthren-3-yl-2,1,3-benzothiadiazole
PubChem CID170540541
Molecular FormulaC20H11BrN2S
Molecular Weight391.29 g/mol
Exact Mass389.98
IUPAC Name4-bromo-7-phenanthren-3-yl-2,1,3-benzothiadiazole
SMILESBrc1ccc(-c2ccc3ccc4ccccc4c3c2)c2nsnc12
InChIInChI=1S/C20H11BrN2S/c21-18-10-9-16(19-20(18)23-24-22-19)14-8-7-13-6-5-12-3-1-2-4-15(12)17(13)11-14/h1-11H
InChIKeyFVYSKNFHMMKGHX-UHFFFAOYSA-N
XLogP6.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.29
LogP ≤ 56.43
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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Related Compounds

4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole
CID 129037947
4-bromo-7-[4-[3,6-di(dibenzofuran-3-yl)carbazol-9-yl]phenyl]-2,1,3-benzothiadiazole
CID 146251196
3-(4-bromophenyl)phenanthrene
CID 58038107
3-(4-chloronaphthalen-1-yl)phenanthrene
CID 177271223
2-(4-phenanthren-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 171732105
6-(4-bromo-2,1,3-benzothiadiazol-7-yl)-9-(4-cyanophenyl)carbazole-3-carbonitrile
CID 146248744
2-phenanthren-3-ylaniline
CID 118107877
3-(3-bromophenyl)phenanthrene
CID 58194169
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443
1-picen-2-ylpicene
CID 173311295
2-naphthalen-2-yl-5-(4-phenanthren-3-ylnaphthalen-1-yl)-1,3-benzothiazole
CID 164780545

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-phenanthren-3-yl-2,1,3-benzothiadiazole?
The IUPAC name of 4-bromo-7-phenanthren-3-yl-2,1,3-benzothiadiazole (CID 170540541) is 4-bromo-7-phenanthren-3-yl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-bromo-7-phenanthren-3-yl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-bromo-7-phenanthren-3-yl-2,1,3-benzothiadiazole is Brc1ccc(-c2ccc3ccc4ccccc4c3c2)c2nsnc12.
What is the InChIKey of 4-bromo-7-phenanthren-3-yl-2,1,3-benzothiadiazole?
The InChIKey is FVYSKNFHMMKGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrN2S/c21-18-10-9-16(19-20(18)23-24-22-19)14-8-7-13-6-5-12-3-1-2-4-15(12)17(13)11-14/h1-11H.
What are the key properties of 4-bromo-7-phenanthren-3-yl-2,1,3-benzothiadiazole?
4-bromo-7-phenanthren-3-yl-2,1,3-benzothiadiazole has a molecular weight of 391.29 g/mol, XLogP of 6.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-phenanthren-3-yl-2,1,3-benzothiadiazole is sourced from PubChem (CID 170540541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).