4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole

C54H56N2S — CID 139386504

IUPAC4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CC(CC)CCCC)c6ccccc56)cc4)c4nsnc34)cc2)c2ccccc12
InChIInChI=1S/C54H56N2S/c1-5-9-15-37(7-3)35-43-29-31-47(51-19-13-11-17-45(43)51)39-21-25-41(26-22-39)49-33-34-50(54-53(49)55-57-56-54)42-27-23-40(24-28-42)48-32-30-44(36-38(8-4)16-10-6-2)46-18-12-14-20-52(46)48/h11-14,17-34,37-38H,5-10,15-16,35-36H2,1-4H3
InChIKeyRISBNDYUXIEISW-UHFFFAOYSA-N
MW765.12 g/mol
LogP16.18
Rot. Bonds16

About 4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole

4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole (PubChem CID 139386504) has the molecular formula C54H56N2S and a molecular weight of 765.12 g/mol. Its IUPAC name is 4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole
PubChem CID139386504
Molecular FormulaC54H56N2S
Molecular Weight765.12 g/mol
Exact Mass764.42
IUPAC Name4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CC(CC)CCCC)c6ccccc56)cc4)c4nsnc34)cc2)c2ccccc12
InChIInChI=1S/C54H56N2S/c1-5-9-15-37(7-3)35-43-29-31-47(51-19-13-11-17-45(43)51)39-21-25-41(26-22-39)49-33-34-50(54-53(49)55-57-56-54)42-27-23-40(24-28-42)48-32-30-44(36-38(8-4)16-10-6-2)46-18-12-14-20-52(46)48/h11-14,17-34,37-38H,5-10,15-16,35-36H2,1-4H3
InChIKeyRISBNDYUXIEISW-UHFFFAOYSA-N
XLogP16.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.12
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,7-bis[7-(2-ethylhexyl)-9,9-dimethylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 167359455
[4-(2-ethylhexoxy)naphthalen-1-yl]-[4-[7-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-4-yl]phenyl]diazene
CID 146454489
1,2,3,4-tetrakis(2-ethylhexyl)-5-phenylbenzene
CID 173144517
tris[2-(2-ethylhexyl)-6-phenylphenyl] phosphate
CID 141000923
4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 122218384
[4-(2-ethylhexoxy)naphthalen-1-yl]-[4-[4-[2-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]diazene
CID 175146078
N,N-dibutyl-4-[4-[4-[4-[4-(dibutylamino)naphthalen-1-yl]phenyl]benzo[f][2,1,3]benzothiadiazol-9-yl]phenyl]naphthalen-1-amine
CID 139386609
(E)-3-[4-[4-[3,5-bis(2-ethylhexyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-cyanoprop-2-enoic acid
CID 155033054
4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline
CID 146533190
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773
2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione
CID 102189399
4-[7-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-ethylhexyl)fluoren-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 23568231

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole (CID 139386504) is 4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole is CCCCC(CC)Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CC(CC)CCCC)c6ccccc56)cc4)c4nsnc34)cc2)c2ccccc12.
What is the InChIKey of 4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole?
The InChIKey is RISBNDYUXIEISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56N2S/c1-5-9-15-37(7-3)35-43-29-31-47(51-19-13-11-17-45(43)51)39-21-25-41(26-22-39)49-33-34-50(54-53(49)55-57-56-54)42-27-23-40(24-28-42)48-32-30-44(36-38(8-4)16-10-6-2)46-18-12-14-20-52(46)48/h11-14,17-34,37-38H,5-10,15-16,35-36H2,1-4H3.
What are the key properties of 4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole?
4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole has a molecular weight of 765.12 g/mol, XLogP of 16.18, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 139386504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).