8-[2-(4-hexylphenyl)ethenyl]-4-[[8-[2-(4-hexylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]oxy]-[1,3]thiazolo[5,4-f][1,3]benzothiazole

C44H42N4OS4 — CID 72543322

IUPAC8-[2-(4-hexylphenyl)ethenyl]-4-[[8-[2-(4-hexylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]oxy]-[1,3]thiazolo[5,4-f][1,3]benzothiazole
SMILESCCCCCCc1ccc(C=Cc2c3ncsc3c(Oc3c4ncsc4c(C=Cc4ccc(CCCCCC)cc4)c4ncsc34)c3ncsc23)cc1
InChIInChI=1S/C44H42N4OS4/c1-3-5-7-9-11-29-13-17-31(18-14-29)21-23-33-35-43(52-25-45-35)39(37-41(33)50-27-47-37)49-40-38-42(51-28-48-38)34(36-44(40)53-26-46-36)24-22-32-19-15-30(16-20-32)12-10-8-6-4-2/h13-28H,3-12H2,1-2H3
InChIKeyYUQKKNUWNYBFSN-UHFFFAOYSA-N
MW771.12 g/mol
LogP14.50
Rot. Bonds16

About 8-[2-(4-hexylphenyl)ethenyl]-4-[[8-[2-(4-hexylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]oxy]-[1,3]thiazolo[5,4-f][1,3]benzothiazole

8-[2-(4-hexylphenyl)ethenyl]-4-[[8-[2-(4-hexylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]oxy]-[1,3]thiazolo[5,4-f][1,3]benzothiazole (PubChem CID 72543322) has the molecular formula C44H42N4OS4 and a molecular weight of 771.12 g/mol. Its IUPAC name is 8-[2-(4-hexylphenyl)ethenyl]-4-[[8-[2-(4-hexylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]oxy]-[1,3]thiazolo[5,4-f][1,3]benzothiazole.

Molecular Properties

Compound Name8-[2-(4-hexylphenyl)ethenyl]-4-[[8-[2-(4-hexylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]oxy]-[1,3]thiazolo[5,4-f][1,3]benzothiazole
PubChem CID72543322
Molecular FormulaC44H42N4OS4
Molecular Weight771.12 g/mol
Exact Mass770.22
IUPAC Name8-[2-(4-hexylphenyl)ethenyl]-4-[[8-[2-(4-hexylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]oxy]-[1,3]thiazolo[5,4-f][1,3]benzothiazole
SMILESCCCCCCc1ccc(C=Cc2c3ncsc3c(Oc3c4ncsc4c(C=Cc4ccc(CCCCCC)cc4)c4ncsc34)c3ncsc23)cc1
InChIInChI=1S/C44H42N4OS4/c1-3-5-7-9-11-29-13-17-31(18-14-29)21-23-33-35-43(52-25-45-35)39(37-41(33)50-27-47-37)49-40-38-42(51-28-48-38)34(36-44(40)53-26-46-36)24-22-32-19-15-30(16-20-32)12-10-8-6-4-2/h13-28H,3-12H2,1-2H3
InChIKeyYUQKKNUWNYBFSN-UHFFFAOYSA-N
XLogP14.50
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.12
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-[2-(4-hexylphenyl)ethenyl]-4-[[8-[2-(4-hexylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]oxy]-[1,3]thiazolo[5,4-f][1,3]benzothiazole with MolForge

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Related Compounds

8-[(E)-2-(4-hexylphenyl)ethenyl]-4-[[8-[(E)-2-(4-hexylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]sulfanyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole
CID 59156087
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
CID 72543276
1-ethoxy-4-[(E)-2-(4-octylphenyl)ethenyl]benzene
CID 22662535
4,8-bis[(E)-2-(4-hexylphenyl)ethenyl]-1,5-naphthyridine
CID 59500116
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
4-[2-(4-hexylphenyl)ethenyl]-N-[4-[2-(4-hexylphenyl)ethenyl]phenyl]-N-methylaniline
CID 72543298
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
4,5-diheptyl-[1,3]thiazolo[4,5-g][1,3]benzothiazole
CID 67513422
4-hexyl-N-[4-[(E)-2-[10-[(E)-2-phenylethenyl]anthracen-9-yl]ethenyl]phenyl]-N-[4-[(E)-2-phenylethenyl]phenyl]aniline
CID 59518329
1-decyl-4-hept-1-enylbenzene
CID 173045869
1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543307
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-hexylphenyl)ethenyl]-4-[[8-[2-(4-hexylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]oxy]-[1,3]thiazolo[5,4-f][1,3]benzothiazole?
The IUPAC name of 8-[2-(4-hexylphenyl)ethenyl]-4-[[8-[2-(4-hexylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]oxy]-[1,3]thiazolo[5,4-f][1,3]benzothiazole (CID 72543322) is 8-[2-(4-hexylphenyl)ethenyl]-4-[[8-[2-(4-hexylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]oxy]-[1,3]thiazolo[5,4-f][1,3]benzothiazole.
What is the SMILES notation for 8-[2-(4-hexylphenyl)ethenyl]-4-[[8-[2-(4-hexylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]oxy]-[1,3]thiazolo[5,4-f][1,3]benzothiazole?
The canonical SMILES for 8-[2-(4-hexylphenyl)ethenyl]-4-[[8-[2-(4-hexylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]oxy]-[1,3]thiazolo[5,4-f][1,3]benzothiazole is CCCCCCc1ccc(C=Cc2c3ncsc3c(Oc3c4ncsc4c(C=Cc4ccc(CCCCCC)cc4)c4ncsc34)c3ncsc23)cc1.
What is the InChIKey of 8-[2-(4-hexylphenyl)ethenyl]-4-[[8-[2-(4-hexylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]oxy]-[1,3]thiazolo[5,4-f][1,3]benzothiazole?
The InChIKey is YUQKKNUWNYBFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N4OS4/c1-3-5-7-9-11-29-13-17-31(18-14-29)21-23-33-35-43(52-25-45-35)39(37-41(33)50-27-47-37)49-40-38-42(51-28-48-38)34(36-44(40)53-26-46-36)24-22-32-19-15-30(16-20-32)12-10-8-6-4-2/h13-28H,3-12H2,1-2H3.
What are the key properties of 8-[2-(4-hexylphenyl)ethenyl]-4-[[8-[2-(4-hexylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]oxy]-[1,3]thiazolo[5,4-f][1,3]benzothiazole?
8-[2-(4-hexylphenyl)ethenyl]-4-[[8-[2-(4-hexylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]oxy]-[1,3]thiazolo[5,4-f][1,3]benzothiazole has a molecular weight of 771.12 g/mol, XLogP of 14.50, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-hexylphenyl)ethenyl]-4-[[8-[2-(4-hexylphenyl)ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-4-yl]oxy]-[1,3]thiazolo[5,4-f][1,3]benzothiazole is sourced from PubChem (CID 72543322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).