7-(6-methylnaphthalen-2-yl)-4-(6-pentylnaphthalen-2-yl)-2,1,3-benzothiadiazole

C32H28N2S — CID 159033696

IUPAC7-(6-methylnaphthalen-2-yl)-4-(6-pentylnaphthalen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCc1ccc2cc(-c3ccc(-c4ccc5cc(C)ccc5c4)c4nsnc34)ccc2c1
InChIInChI=1S/C32H28N2S/c1-3-4-5-6-22-8-10-26-20-28(14-12-24(26)18-22)30-16-15-29(31-32(30)34-35-33-31)27-13-11-23-17-21(2)7-9-25(23)19-27/h7-20H,3-6H2,1-2H3
InChIKeyOSLOGCBUZKLKIC-UHFFFAOYSA-N
MW472.66 g/mol
LogP9.37
Rot. Bonds6

About 7-(6-methylnaphthalen-2-yl)-4-(6-pentylnaphthalen-2-yl)-2,1,3-benzothiadiazole

7-(6-methylnaphthalen-2-yl)-4-(6-pentylnaphthalen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 159033696) has the molecular formula C32H28N2S and a molecular weight of 472.66 g/mol. Its IUPAC name is 7-(6-methylnaphthalen-2-yl)-4-(6-pentylnaphthalen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-(6-methylnaphthalen-2-yl)-4-(6-pentylnaphthalen-2-yl)-2,1,3-benzothiadiazole
PubChem CID159033696
Molecular FormulaC32H28N2S
Molecular Weight472.66 g/mol
Exact Mass472.20
IUPAC Name7-(6-methylnaphthalen-2-yl)-4-(6-pentylnaphthalen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCc1ccc2cc(-c3ccc(-c4ccc5cc(C)ccc5c4)c4nsnc34)ccc2c1
InChIInChI=1S/C32H28N2S/c1-3-4-5-6-22-8-10-26-20-28(14-12-24(26)18-22)30-16-15-29(31-32(30)34-35-33-31)27-13-11-23-17-21(2)7-9-25(23)19-27/h7-20H,3-6H2,1-2H3
InChIKeyOSLOGCBUZKLKIC-UHFFFAOYSA-N
XLogP9.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(4-octylphenyl)naphthalene
CID 59917182
6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene
CID 18411080
2,4-bis(2,4-dimethylphenyl)-6-[4-(4-hexylphenyl)phenyl]-1,3,5-triazine
CID 118244537
2,3-difluoro-6-(2-fluoro-4-hexylphenyl)naphthalene
CID 139847283
2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-methylbenzene
CID 174355858
2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene
CID 19912422
2-(2,5-dihexyl-4-methylphenyl)-6-methylnaphthalene;methane
CID 157345850
[4-[4-(6-hexylnaphthalen-2-yl)phenyl]phenyl]methanamine
CID 150718553
2-methyl-6-[2-[4-(6-methylnaphthalen-2-yl)phenyl]ethyl]anthracene
CID 145465634
trimethyl-(6-pentylnaphthalen-2-yl)silane
CID 132535559
1-methyl-4-octylbenzene
CID 11052746
4-hexyl-2-(4-methylphenyl)thiophene
CID 102312853

Frequently Asked Questions

What is the IUPAC name of 7-(6-methylnaphthalen-2-yl)-4-(6-pentylnaphthalen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 7-(6-methylnaphthalen-2-yl)-4-(6-pentylnaphthalen-2-yl)-2,1,3-benzothiadiazole (CID 159033696) is 7-(6-methylnaphthalen-2-yl)-4-(6-pentylnaphthalen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-(6-methylnaphthalen-2-yl)-4-(6-pentylnaphthalen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 7-(6-methylnaphthalen-2-yl)-4-(6-pentylnaphthalen-2-yl)-2,1,3-benzothiadiazole is CCCCCc1ccc2cc(-c3ccc(-c4ccc5cc(C)ccc5c4)c4nsnc34)ccc2c1.
What is the InChIKey of 7-(6-methylnaphthalen-2-yl)-4-(6-pentylnaphthalen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is OSLOGCBUZKLKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2S/c1-3-4-5-6-22-8-10-26-20-28(14-12-24(26)18-22)30-16-15-29(31-32(30)34-35-33-31)27-13-11-23-17-21(2)7-9-25(23)19-27/h7-20H,3-6H2,1-2H3.
What are the key properties of 7-(6-methylnaphthalen-2-yl)-4-(6-pentylnaphthalen-2-yl)-2,1,3-benzothiadiazole?
7-(6-methylnaphthalen-2-yl)-4-(6-pentylnaphthalen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 472.66 g/mol, XLogP of 9.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-methylnaphthalen-2-yl)-4-(6-pentylnaphthalen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 159033696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).