4-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-7-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-methoxy-2,1,3-benzothiadiazole-6-carbaldehyde

C38H42N2O2S5 — CID 58273746

IUPAC4-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-7-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-methoxy-2,1,3-benzothiadiazole-6-carbaldehyde
SMILESCCCCCCc1cc(C)sc1-c1ccc(-c2c(C=O)c(OC)c(-c3cc(CCCCCC)c(-c4ccc(C)s4)s3)c3nsnc23)s1
InChIInChI=1S/C38H42N2O2S5/c1-6-8-10-12-14-25-20-24(4)44-37(25)30-19-18-28(45-30)32-27(22-41)36(42-5)33(35-34(32)39-47-40-35)31-21-26(15-13-11-9-7-2)38(46-31)29-17-16-23(3)43-29/h16-22H,6-15H2,1-5H3
InChIKeyVHOBDULRUKPXPQ-UHFFFAOYSA-N
MW719.10 g/mol
LogP13.29
Rot. Bonds16

About 4-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-7-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-methoxy-2,1,3-benzothiadiazole-6-carbaldehyde

4-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-7-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-methoxy-2,1,3-benzothiadiazole-6-carbaldehyde (PubChem CID 58273746) has the molecular formula C38H42N2O2S5 and a molecular weight of 719.10 g/mol. Its IUPAC name is 4-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-7-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-methoxy-2,1,3-benzothiadiazole-6-carbaldehyde.

Molecular Properties

Compound Name4-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-7-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-methoxy-2,1,3-benzothiadiazole-6-carbaldehyde
PubChem CID58273746
Molecular FormulaC38H42N2O2S5
Molecular Weight719.10 g/mol
Exact Mass718.18
IUPAC Name4-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-7-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-methoxy-2,1,3-benzothiadiazole-6-carbaldehyde
SMILESCCCCCCc1cc(C)sc1-c1ccc(-c2c(C=O)c(OC)c(-c3cc(CCCCCC)c(-c4ccc(C)s4)s3)c3nsnc23)s1
InChIInChI=1S/C38H42N2O2S5/c1-6-8-10-12-14-25-20-24(4)44-37(25)30-19-18-28(45-30)32-27(22-41)36(42-5)33(35-34(32)39-47-40-35)31-21-26(15-13-11-9-7-2)38(46-31)29-17-16-23(3)43-29/h16-22H,6-15H2,1-5H3
InChIKeyVHOBDULRUKPXPQ-UHFFFAOYSA-N
XLogP13.29
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.10
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 101128225
4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 134195839
3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 23522605
2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene
CID 59638614
4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 58121547
3-decyl-2-[5-[5-[3-decyl-5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;3-dodecyl-2-[5-[5-[3-dodecyl-5-(4-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;2-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-(4-methylphenyl)-3-octylthiophene
CID 90958689
4-[5-[5-[5-[5-(8-methyldibenzothiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole
CID 58121563
4-[5-[5-[5-[5,6-difluoro-7-[4-(2-hexyldecyl)-5-[4-(2-hexylnonyl)-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-(2-hexylnonyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 134165239
ethyl 6-[2-[5-[3-(6-ethoxy-6-oxohexyl)-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate
CID 158998757
3-hexyl-2-[5-[5-[3-hexyl-5-(3-methylphenyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 58121713
3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 58239839
4-[5-[6-[5-[7-[5-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-3-dodecylthiophen-2-yl]-4,8-bis(2-hexyldecoxy)thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole
CID 170253529

Frequently Asked Questions

What is the IUPAC name of 4-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-7-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-methoxy-2,1,3-benzothiadiazole-6-carbaldehyde?
The IUPAC name of 4-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-7-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-methoxy-2,1,3-benzothiadiazole-6-carbaldehyde (CID 58273746) is 4-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-7-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-methoxy-2,1,3-benzothiadiazole-6-carbaldehyde.
What is the SMILES notation for 4-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-7-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-methoxy-2,1,3-benzothiadiazole-6-carbaldehyde?
The canonical SMILES for 4-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-7-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-methoxy-2,1,3-benzothiadiazole-6-carbaldehyde is CCCCCCc1cc(C)sc1-c1ccc(-c2c(C=O)c(OC)c(-c3cc(CCCCCC)c(-c4ccc(C)s4)s3)c3nsnc23)s1.
What is the InChIKey of 4-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-7-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-methoxy-2,1,3-benzothiadiazole-6-carbaldehyde?
The InChIKey is VHOBDULRUKPXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O2S5/c1-6-8-10-12-14-25-20-24(4)44-37(25)30-19-18-28(45-30)32-27(22-41)36(42-5)33(35-34(32)39-47-40-35)31-21-26(15-13-11-9-7-2)38(46-31)29-17-16-23(3)43-29/h16-22H,6-15H2,1-5H3.
What are the key properties of 4-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-7-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-methoxy-2,1,3-benzothiadiazole-6-carbaldehyde?
4-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-7-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-methoxy-2,1,3-benzothiadiazole-6-carbaldehyde has a molecular weight of 719.10 g/mol, XLogP of 13.29, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hexyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-7-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-methoxy-2,1,3-benzothiadiazole-6-carbaldehyde is sourced from PubChem (CID 58273746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).