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

C44H42N4S5 — CID 59156087

IUPAC8-[(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
SMILESCCCCCCc1ccc(/C=C/c2c3ncsc3c(Sc3c4ncsc4c(/C=C/c4ccc(CCCCCC)cc4)c4ncsc34)c3ncsc23)cc1
InChIInChI=1S/C44H42N4S5/c1-3-5-7-9-11-29-13-17-31(18-14-29)21-23-33-35-41(51-25-45-35)43(37-39(33)49-27-47-37)53-44-38-40(50-28-48-38)34(36-42(44)52-26-46-36)24-22-32-19-15-30(16-20-32)12-10-8-6-4-2/h13-28H,3-12H2,1-2H3/b23-21+,24-22+
InChIKeyORWKVPTZWCQXFK-MBALSZOMSA-N
MW787.18 g/mol
LogP14.86
Rot. Bonds16

About 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

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 (PubChem CID 59156087) has the molecular formula C44H42N4S5 and a molecular weight of 787.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[(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
PubChem CID59156087
Molecular FormulaC44H42N4S5
Molecular Weight787.18 g/mol
Exact Mass786.20
IUPAC Name8-[(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
SMILESCCCCCCc1ccc(/C=C/c2c3ncsc3c(Sc3c4ncsc4c(/C=C/c4ccc(CCCCCC)cc4)c4ncsc34)c3ncsc23)cc1
InChIInChI=1S/C44H42N4S5/c1-3-5-7-9-11-29-13-17-31(18-14-29)21-23-33-35-41(51-25-45-35)43(37-39(33)49-27-47-37)53-44-38-40(50-28-48-38)34(36-42(44)52-26-46-36)24-22-32-19-15-30(16-20-32)12-10-8-6-4-2/h13-28H,3-12H2,1-2H3/b23-21+,24-22+
InChIKeyORWKVPTZWCQXFK-MBALSZOMSA-N
XLogP14.86
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.18
LogP ≤ 514.86
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-[(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 with MolForge

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Related Compounds

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
1-pentyl-4-[2-[4-[4-[2-(4-pentylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543307
4,8-bis[(E)-2-(4-hexylphenyl)ethenyl]-1,5-naphthyridine
CID 59500116
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
1-ethoxy-4-[(E)-2-(4-octylphenyl)ethenyl]benzene
CID 22662535
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
CID 72543276
1-butyl-4-[2-[4-[4-[2-(4-butylphenyl)ethenyl]phenyl]sulfanylphenyl]ethenyl]benzene
CID 72543235
4,5-diheptyl-[1,3]thiazolo[4,5-g][1,3]benzothiazole
CID 67513422
4-[2-(4-hexylphenyl)ethenyl]-N-[4-[2-(4-hexylphenyl)ethenyl]phenyl]-N-methylaniline
CID 72543298
1-decyl-4-hept-1-enylbenzene
CID 173045869
4-(4-hexylphenyl)but-3-ene-1-thiol
CID 170479144

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1ccc(/C=C/c2c3ncsc3c(Sc3c4ncsc4c(/C=C/c4ccc(CCCCCC)cc4)c4ncsc34)c3ncsc23)cc1.
What is the InChIKey of 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?
The InChIKey is ORWKVPTZWCQXFK-MBALSZOMSA-N. The full InChI is InChI=1S/C44H42N4S5/c1-3-5-7-9-11-29-13-17-31(18-14-29)21-23-33-35-41(51-25-45-35)43(37-39(33)49-27-47-37)53-44-38-40(50-28-48-38)34(36-42(44)52-26-46-36)24-22-32-19-15-30(16-20-32)12-10-8-6-4-2/h13-28H,3-12H2,1-2H3/b23-21+,24-22+.
What are the key properties of 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?
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 has a molecular weight of 787.18 g/mol, XLogP of 14.86, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59156087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).