5-(5-bromothiophen-2-yl)-2-[5-(5-bromothiophen-2-yl)-4-nonyl-1,3-thiazol-2-yl]-4-nonyl-1,3-thiazole

C32H42Br2N2S4 — CID 102054987

IUPAC5-(5-bromothiophen-2-yl)-2-[5-(5-bromothiophen-2-yl)-4-nonyl-1,3-thiazol-2-yl]-4-nonyl-1,3-thiazole
SMILESCCCCCCCCCc1nc(-c2nc(CCCCCCCCC)c(-c3ccc(Br)s3)s2)sc1-c1ccc(Br)s1
InChIInChI=1S/C32H42Br2N2S4/c1-3-5-7-9-11-13-15-17-23-29(25-19-21-27(33)37-25)39-31(35-23)32-36-24(18-16-14-12-10-8-6-4-2)30(40-32)26-20-22-28(34)38-26/h19-22H,3-18H2,1-2H3
InChIKeyKTTCROOLQVUOGO-UHFFFAOYSA-N
MW742.78 g/mol
LogP13.83
Rot. Bonds19

About 5-(5-bromothiophen-2-yl)-2-[5-(5-bromothiophen-2-yl)-4-nonyl-1,3-thiazol-2-yl]-4-nonyl-1,3-thiazole

5-(5-bromothiophen-2-yl)-2-[5-(5-bromothiophen-2-yl)-4-nonyl-1,3-thiazol-2-yl]-4-nonyl-1,3-thiazole (PubChem CID 102054987) has the molecular formula C32H42Br2N2S4 and a molecular weight of 742.78 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-2-[5-(5-bromothiophen-2-yl)-4-nonyl-1,3-thiazol-2-yl]-4-nonyl-1,3-thiazole.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-2-[5-(5-bromothiophen-2-yl)-4-nonyl-1,3-thiazol-2-yl]-4-nonyl-1,3-thiazole
PubChem CID102054987
Molecular FormulaC32H42Br2N2S4
Molecular Weight742.78 g/mol
Exact Mass740.06
IUPAC Name5-(5-bromothiophen-2-yl)-2-[5-(5-bromothiophen-2-yl)-4-nonyl-1,3-thiazol-2-yl]-4-nonyl-1,3-thiazole
SMILESCCCCCCCCCc1nc(-c2nc(CCCCCCCCC)c(-c3ccc(Br)s3)s2)sc1-c1ccc(Br)s1
InChIInChI=1S/C32H42Br2N2S4/c1-3-5-7-9-11-13-15-17-23-29(25-19-21-27(33)37-25)39-31(35-23)32-36-24(18-16-14-12-10-8-6-4-2)30(40-32)26-20-22-28(34)38-26/h19-22H,3-18H2,1-2H3
InChIKeyKTTCROOLQVUOGO-UHFFFAOYSA-N
XLogP13.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.78
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,7-bis(5-bromothiophen-2-yl)-2,3-dihexylthieno[3,4-b]pyrazine
CID 102456583
4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1,3-thiazole
CID 101449342
4-hexyl-2-[5-(4-hexyl-2-thiophen-2-yl-1,3-thiazol-5-yl)thiophen-2-yl]-5-thiophen-2-yl-1,3-thiazole
CID 59297189
2-bromo-5-(4-octylphenyl)thiophene
CID 59439546
2-[1,1-bis(5-bromothiophen-2-yl)heptyl]-5-bromothiophene
CID 86053610
5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene
CID 58084268
4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole
CID 122363279
2-(5-bromothiophen-2-yl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114359674
(E)-2-cyano-3-[5-[4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]prop-2-enoic acid
CID 102525009
2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 90332337
4-heptyl-2-[2-[5-[4-heptyl-5-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-5-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole
CID 59297179
5,7-dibromo-2,3-didecylthieno[3,4-b]pyrazine
CID 21199980

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-2-[5-(5-bromothiophen-2-yl)-4-nonyl-1,3-thiazol-2-yl]-4-nonyl-1,3-thiazole?
The IUPAC name of 5-(5-bromothiophen-2-yl)-2-[5-(5-bromothiophen-2-yl)-4-nonyl-1,3-thiazol-2-yl]-4-nonyl-1,3-thiazole (CID 102054987) is 5-(5-bromothiophen-2-yl)-2-[5-(5-bromothiophen-2-yl)-4-nonyl-1,3-thiazol-2-yl]-4-nonyl-1,3-thiazole.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-2-[5-(5-bromothiophen-2-yl)-4-nonyl-1,3-thiazol-2-yl]-4-nonyl-1,3-thiazole?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-2-[5-(5-bromothiophen-2-yl)-4-nonyl-1,3-thiazol-2-yl]-4-nonyl-1,3-thiazole is CCCCCCCCCc1nc(-c2nc(CCCCCCCCC)c(-c3ccc(Br)s3)s2)sc1-c1ccc(Br)s1.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-2-[5-(5-bromothiophen-2-yl)-4-nonyl-1,3-thiazol-2-yl]-4-nonyl-1,3-thiazole?
The InChIKey is KTTCROOLQVUOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42Br2N2S4/c1-3-5-7-9-11-13-15-17-23-29(25-19-21-27(33)37-25)39-31(35-23)32-36-24(18-16-14-12-10-8-6-4-2)30(40-32)26-20-22-28(34)38-26/h19-22H,3-18H2,1-2H3.
What are the key properties of 5-(5-bromothiophen-2-yl)-2-[5-(5-bromothiophen-2-yl)-4-nonyl-1,3-thiazol-2-yl]-4-nonyl-1,3-thiazole?
5-(5-bromothiophen-2-yl)-2-[5-(5-bromothiophen-2-yl)-4-nonyl-1,3-thiazol-2-yl]-4-nonyl-1,3-thiazole has a molecular weight of 742.78 g/mol, XLogP of 13.83, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-2-[5-(5-bromothiophen-2-yl)-4-nonyl-1,3-thiazol-2-yl]-4-nonyl-1,3-thiazole is sourced from PubChem (CID 102054987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).