5-[5-(4-dodecylphenyl)-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole

C34H48N2S3 — CID 70806610

IUPAC5-[5-(4-dodecylphenyl)-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCCCCCCCc1ccc(-c2cc(CCCCCCCC)c(-c3nc4scnc4s3)s2)cc1
InChIInChI=1S/C34H48N2S3/c1-3-5-7-9-11-12-13-14-15-17-19-27-21-23-28(24-22-27)30-25-29(20-18-16-10-8-6-4-2)31(38-30)32-36-34-33(39-32)35-26-37-34/h21-26H,3-20H2,1-2H3
InChIKeySQDAHWLNZCXWOW-UHFFFAOYSA-N
MW580.97 g/mol
LogP12.51
Rot. Bonds20

About 5-[5-(4-dodecylphenyl)-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole

5-[5-(4-dodecylphenyl)-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 70806610) has the molecular formula C34H48N2S3 and a molecular weight of 580.97 g/mol. Its IUPAC name is 5-[5-(4-dodecylphenyl)-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name5-[5-(4-dodecylphenyl)-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
PubChem CID70806610
Molecular FormulaC34H48N2S3
Molecular Weight580.97 g/mol
Exact Mass580.30
IUPAC Name5-[5-(4-dodecylphenyl)-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCCCCCCCc1ccc(-c2cc(CCCCCCCC)c(-c3nc4scnc4s3)s2)cc1
InChIInChI=1S/C34H48N2S3/c1-3-5-7-9-11-12-13-14-15-17-19-27-21-23-28(24-22-27)30-25-29(20-18-16-10-8-6-4-2)31(38-30)32-36-34-33(39-32)35-26-37-34/h21-26H,3-20H2,1-2H3
InChIKeySQDAHWLNZCXWOW-UHFFFAOYSA-N
XLogP12.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.97
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 59514665
2-(4-hexylphenyl)-5-(4-nonylphenyl)-1,3-thiazole
CID 15332709
2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 90332337
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
4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenol
CID 23354762
5-[5-[4-hexyl-5-[2-(3-hexyl-5-methylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-octyldodecyl)thiophen-2-yl]-2-[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 121274368
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
3-hexyl-5-phenyl-2-thiophen-2-ylthiophene
CID 132551010
4-[4-decyl-5-[2-[5-[3-decyl-5-[4-decyl-5-[2-[3-decyl-5-[4-decyl-5-[2-[5-[3-decyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]thiophen-2-yl]-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]-N,N-diphenylaniline
CID 102487749
2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole
CID 101033956
2-(4-octylphenyl)benzo[f][1]benzothiole
CID 90049112

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-dodecylphenyl)-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The IUPAC name of 5-[5-(4-dodecylphenyl)-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 70806610) is 5-[5-(4-dodecylphenyl)-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 5-[5-(4-dodecylphenyl)-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 5-[5-(4-dodecylphenyl)-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is CCCCCCCCCCCCc1ccc(-c2cc(CCCCCCCC)c(-c3nc4scnc4s3)s2)cc1.
What is the InChIKey of 5-[5-(4-dodecylphenyl)-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The InChIKey is SQDAHWLNZCXWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2S3/c1-3-5-7-9-11-12-13-14-15-17-19-27-21-23-28(24-22-27)30-25-29(20-18-16-10-8-6-4-2)31(38-30)32-36-34-33(39-32)35-26-37-34/h21-26H,3-20H2,1-2H3.
What are the key properties of 5-[5-(4-dodecylphenyl)-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
5-[5-(4-dodecylphenyl)-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 580.97 g/mol, XLogP of 12.51, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-dodecylphenyl)-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 70806610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).