5-bromo-2-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]pyridine-3,4-diimine

C21H24BrN3S2 — CID 146288719

IUPAC5-bromo-2-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]pyridine-3,4-diimine
SMILES[H]/N=C1\C(Br)=CN=C(c2ccc(-c3ccc(CC(CC)CCCC)s3)s2)\C1=N\[H]
InChIInChI=1S/C21H24BrN3S2/c1-3-5-6-13(4-2)11-14-7-8-16(26-14)17-9-10-18(27-17)21-20(24)19(23)15(22)12-25-21/h7-10,12-13,23-24H,3-6,11H2,1-2H3/b23-19+,24-20+
InChIKeyMUZMMKUARYTUGW-BLVCXSLXSA-N
MW462.48 g/mol
LogP7.31
Rot. Bonds8

About 5-bromo-2-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]pyridine-3,4-diimine

5-bromo-2-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]pyridine-3,4-diimine (PubChem CID 146288719) has the molecular formula C21H24BrN3S2 and a molecular weight of 462.48 g/mol. Its IUPAC name is 5-bromo-2-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]pyridine-3,4-diimine.

Molecular Properties

Compound Name5-bromo-2-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]pyridine-3,4-diimine
PubChem CID146288719
Molecular FormulaC21H24BrN3S2
Molecular Weight462.48 g/mol
Exact Mass461.06
IUPAC Name5-bromo-2-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]pyridine-3,4-diimine
SMILES[H]/N=C1\C(Br)=CN=C(c2ccc(-c3ccc(CC(CC)CCCC)s3)s2)\C1=N\[H]
InChIInChI=1S/C21H24BrN3S2/c1-3-5-6-13(4-2)11-14-7-8-16(26-14)17-9-10-18(27-17)21-20(24)19(23)15(22)12-25-21/h7-10,12-13,23-24H,3-6,11H2,1-2H3/b23-19+,24-20+
InChIKeyMUZMMKUARYTUGW-BLVCXSLXSA-N
XLogP7.31
TPSA60.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-[5-[5-[5-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746553
2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 155668259
2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene
CID 24746555
3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine
CID 102264975
3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol
CID 147295645
6-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzothiadiazol-6-yl]phenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzothiadiazole
CID 163678515
3-[5-[2,6-bis[5-(2-hexyldecyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]thiophen-2-yl]-4,5-difluoro-6-methylcyclohexa-3,5-diene-1,2-diimine
CID 126653587
(2E,4E)-N,N-diethyl-5-[5-[7-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]hepta-2,4,6-trien-2-amine
CID 157191931
2,5-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 132564189
5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde
CID 122510135
4,8-bis[5-(2-butyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 127255921
6-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzoxadiazol-6-yl]phenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzoxadiazole
CID 163726488

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]pyridine-3,4-diimine?
The IUPAC name of 5-bromo-2-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]pyridine-3,4-diimine (CID 146288719) is 5-bromo-2-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]pyridine-3,4-diimine.
What is the SMILES notation for 5-bromo-2-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]pyridine-3,4-diimine?
The canonical SMILES for 5-bromo-2-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]pyridine-3,4-diimine is [H]/N=C1\C(Br)=CN=C(c2ccc(-c3ccc(CC(CC)CCCC)s3)s2)\C1=N\[H].
What is the InChIKey of 5-bromo-2-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]pyridine-3,4-diimine?
The InChIKey is MUZMMKUARYTUGW-BLVCXSLXSA-N. The full InChI is InChI=1S/C21H24BrN3S2/c1-3-5-6-13(4-2)11-14-7-8-16(26-14)17-9-10-18(27-17)21-20(24)19(23)15(22)12-25-21/h7-10,12-13,23-24H,3-6,11H2,1-2H3/b23-19+,24-20+.
What are the key properties of 5-bromo-2-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]pyridine-3,4-diimine?
5-bromo-2-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]pyridine-3,4-diimine has a molecular weight of 462.48 g/mol, XLogP of 7.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]pyridine-3,4-diimine is sourced from PubChem (CID 146288719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).