2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole

C40H46N2S4 — CID 59514665

IUPAC2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCCCc1ccc(-c2ccc(-c3nc4sc(-c5ccc(-c6ccc(CCCCCCCC)cc6)s5)nc4s3)s2)cc1
InChIInChI=1S/C40H46N2S4/c1-3-5-7-9-11-13-15-29-17-21-31(22-18-29)33-25-27-35(43-33)37-41-39-40(45-37)42-38(46-39)36-28-26-34(44-36)32-23-19-30(20-24-32)16-14-12-10-8-6-4-2/h17-28H,3-16H2,1-2H3
InChIKeyVLGZYLQVWRUCHN-UHFFFAOYSA-N
MW683.09 g/mol
LogP14.35
Rot. Bonds18

About 2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole

2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 59514665) has the molecular formula C40H46N2S4 and a molecular weight of 683.09 g/mol. Its IUPAC name is 2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
PubChem CID59514665
Molecular FormulaC40H46N2S4
Molecular Weight683.09 g/mol
Exact Mass682.25
IUPAC Name2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCCCc1ccc(-c2ccc(-c3nc4sc(-c5ccc(-c6ccc(CCCCCCCC)cc6)s5)nc4s3)s2)cc1
InChIInChI=1S/C40H46N2S4/c1-3-5-7-9-11-13-15-29-17-21-31(22-18-29)33-25-27-35(43-33)37-41-39-40(45-37)42-38(46-39)36-28-26-34(44-36)32-23-19-30(20-24-32)16-14-12-10-8-6-4-2/h17-28H,3-16H2,1-2H3
InChIKeyVLGZYLQVWRUCHN-UHFFFAOYSA-N
XLogP14.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.09
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole with MolForge

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Related Compounds

2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole
CID 15332709
2-bromo-5-(4-octylphenyl)thiophene
CID 59439546
2,6-bis[5-(4-butylphenyl)thiophen-2-yl]pyrazine
CID 59488717
4-(4-hexylthiophen-2-yl)-N-[4-[5-[4-[4-(4-hexylthiophen-2-yl)-N-[4-(4-hexylthiophen-2-yl)phenyl]anilino]phenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl]-N-[4-(4-hexylthiophen-2-yl)phenyl]aniline
CID 122391801
2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine
CID 122204785
2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole
CID 101033956
4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenol
CID 23354762
2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole
CID 54340876
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
CID 130318443
4-bromo-5-[4-bromo-2-(4-octylphenyl)-1,3-thiazol-5-yl]-2-(4-octylphenyl)-1,3-thiazole
CID 122363279
5-[5-(4-dodecylphenyl)-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 70806610

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The IUPAC name of 2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 59514665) is 2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is CCCCCCCCc1ccc(-c2ccc(-c3nc4sc(-c5ccc(-c6ccc(CCCCCCCC)cc6)s5)nc4s3)s2)cc1.
What is the InChIKey of 2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The InChIKey is VLGZYLQVWRUCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2S4/c1-3-5-7-9-11-13-15-29-17-21-31(22-18-29)33-25-27-35(43-33)37-41-39-40(45-37)42-38(46-39)36-28-26-34(44-36)32-23-19-30(20-24-32)16-14-12-10-8-6-4-2/h17-28H,3-16H2,1-2H3.
What are the key properties of 2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 683.09 g/mol, XLogP of 14.35, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 59514665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).