4-[3-hexyl-5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

C40H44N2O4S5 — CID 90148125

IUPAC4-[3-hexyl-5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCc1cc(C)sc1-c1ccc(-c2sc(-c3sc(-c4sc(C)c5c4OCCO5)c4c3OCCO4)cc2CCCCCC)c2nsnc12
InChIInChI=1S/C40H44N2O4S5/c1-5-7-9-11-13-25-21-23(3)47-36(25)27-15-16-28(31-30(27)41-51-42-31)37-26(14-12-10-8-6-2)22-29(49-37)38-34-35(46-20-19-45-34)40(50-38)39-33-32(24(4)48-39)43-17-18-44-33/h15-16,21-22H,5-14,17-20H2,1-4H3
InChIKeyNVRDJQATDCGGFA-UHFFFAOYSA-N
MW777.14 g/mol
LogP13.01
Rot. Bonds14

About 4-[3-hexyl-5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

4-[3-hexyl-5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 90148125) has the molecular formula C40H44N2O4S5 and a molecular weight of 777.14 g/mol. Its IUPAC name is 4-[3-hexyl-5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[3-hexyl-5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID90148125
Molecular FormulaC40H44N2O4S5
Molecular Weight777.14 g/mol
Exact Mass776.19
IUPAC Name4-[3-hexyl-5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCc1cc(C)sc1-c1ccc(-c2sc(-c3sc(-c4sc(C)c5c4OCCO5)c4c3OCCO4)cc2CCCCCC)c2nsnc12
InChIInChI=1S/C40H44N2O4S5/c1-5-7-9-11-13-25-21-23(3)47-36(25)27-15-16-28(31-30(27)41-51-42-31)37-26(14-12-10-8-6-2)22-29(49-37)38-34-35(46-20-19-45-34)40(50-38)39-33-32(24(4)48-39)43-17-18-44-33/h15-16,21-22H,5-14,17-20H2,1-4H3
InChIKeyNVRDJQATDCGGFA-UHFFFAOYSA-N
XLogP13.01
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.14
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[3-hexyl-5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole with MolForge

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Related Compounds

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
4-(4-hexyl-5-methylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 147935099
4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 101486889
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-[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-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 118438492
4-[5-[4-[4,6-bis[4-[4-hexyl-5-[7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 132579161
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-[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
2-(4,5-dimethylthiophen-2-yl)-3-hexyl-5-methylthiophene
CID 23398510
7-methyl-4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-methyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-2,1,3-benzothiadiazole
CID 118457211
(Z)-3-[5-[5-[5-[4-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 90162948

Frequently Asked Questions

What is the IUPAC name of 4-[3-hexyl-5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-[3-hexyl-5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 90148125) is 4-[3-hexyl-5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[3-hexyl-5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[3-hexyl-5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCc1cc(C)sc1-c1ccc(-c2sc(-c3sc(-c4sc(C)c5c4OCCO5)c4c3OCCO4)cc2CCCCCC)c2nsnc12.
What is the InChIKey of 4-[3-hexyl-5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is NVRDJQATDCGGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O4S5/c1-5-7-9-11-13-25-21-23(3)47-36(25)27-15-16-28(31-30(27)41-51-42-31)37-26(14-12-10-8-6-2)22-29(49-37)38-34-35(46-20-19-45-34)40(50-38)39-33-32(24(4)48-39)43-17-18-44-33/h15-16,21-22H,5-14,17-20H2,1-4H3.
What are the key properties of 4-[3-hexyl-5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
4-[3-hexyl-5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 777.14 g/mol, XLogP of 13.01, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hexyl-5-[5-(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 90148125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).