5,5-bis(3,7-dimethyloctyl)-7-methyl-2-[5-[7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-g][1]benzothiol-4-one

C62H88N2O3S5 — CID 140900821

IUPAC5,5-bis(3,7-dimethyloctyl)-7-methyl-2-[5-[7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-g][1]benzothiol-4-one
SMILESCCCCCCCCOc1c(OCCCCCCCC)c(-c2ccc(-c3cc4c(s3)-c3sc(C)cc3C(CCC(C)CCCC(C)C)(CCC(C)CCCC(C)C)C4=O)s2)c2nsnc2c1-c1ccc(C)s1
InChIInChI=1S/C62H88N2O3S5/c1-11-13-15-17-19-21-37-66-57-53(50-30-29-45(9)68-50)55-56(64-72-63-55)54(58(57)67-38-22-20-18-16-14-12-2)51-32-31-49(70-51)52-40-47-59(71-52)60-48(39-46(10)69-60)62(61(47)65,35-33-43(7)27-23-25-41(3)4)36-34-44(8)28-24-26-42(5)6/h29-32,39-44H,11-28,33-38H2,1-10H3
InChIKeyUFQYYONDPAHXOP-UHFFFAOYSA-N
MW1069.73 g/mol
LogP21.62
Rot. Bonds33

About 5,5-bis(3,7-dimethyloctyl)-7-methyl-2-[5-[7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-g][1]benzothiol-4-one

5,5-bis(3,7-dimethyloctyl)-7-methyl-2-[5-[7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-g][1]benzothiol-4-one (PubChem CID 140900821) has the molecular formula C62H88N2O3S5 and a molecular weight of 1069.73 g/mol. Its IUPAC name is 5,5-bis(3,7-dimethyloctyl)-7-methyl-2-[5-[7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-g][1]benzothiol-4-one.

Molecular Properties

Compound Name5,5-bis(3,7-dimethyloctyl)-7-methyl-2-[5-[7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-g][1]benzothiol-4-one
PubChem CID140900821
Molecular FormulaC62H88N2O3S5
Molecular Weight1069.73 g/mol
Exact Mass1068.54
IUPAC Name5,5-bis(3,7-dimethyloctyl)-7-methyl-2-[5-[7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-g][1]benzothiol-4-one
SMILESCCCCCCCCOc1c(OCCCCCCCC)c(-c2ccc(-c3cc4c(s3)-c3sc(C)cc3C(CCC(C)CCCC(C)C)(CCC(C)CCCC(C)C)C4=O)s2)c2nsnc2c1-c1ccc(C)s1
InChIInChI=1S/C62H88N2O3S5/c1-11-13-15-17-19-21-37-66-57-53(50-30-29-45(9)68-50)55-56(64-72-63-55)54(58(57)67-38-22-20-18-16-14-12-2)51-32-31-49(70-51)52-40-47-59(71-52)60-48(39-46(10)69-60)62(61(47)65,35-33-43(7)27-23-25-41(3)4)36-34-44(8)28-24-26-42(5)6/h29-32,39-44H,11-28,33-38H2,1-10H3
InChIKeyUFQYYONDPAHXOP-UHFFFAOYSA-N
XLogP21.62
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.73
LogP ≤ 521.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5,5-bis(3,7-dimethyloctyl)-7-methyl-2-[5-[7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-g][1]benzothiol-4-one with MolForge

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Related Compounds

4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 122387489
5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 161266612
7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 121370073
5,5,18,18-tetra(heptadecyl)-8-methyl-21-(5-methylthiophen-2-yl)-9,22-dithiaheptacyclo[14.10.0.03,14.04,11.06,10.017,24.019,23]hexacosa-1,3(14),4(11),6(10),7,12,15,17(24),19(23),20,25-undecaene
CID 156682550
[7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methanone
CID 155647592
4-[5-[4,8-didodecyl-6-[5-[6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 118028929
4-[5-[5-[5-[5,6-difluoro-4-[5-[5-[5-hexoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(2-methyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 134195822
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
13,13,26,26-tetrahexadecyl-10-methyl-23-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
CID 176857421
4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole
CID 102585362
2-(1,5-didecoxy-6-methylnaphthalen-2-yl)-5-(5-methylthiophen-2-yl)thiophene
CID 121308594
didodecyl 2-[5-[6-methyl-5-octoxy-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate
CID 135208845

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(3,7-dimethyloctyl)-7-methyl-2-[5-[7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-g][1]benzothiol-4-one?
The IUPAC name of 5,5-bis(3,7-dimethyloctyl)-7-methyl-2-[5-[7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-g][1]benzothiol-4-one (CID 140900821) is 5,5-bis(3,7-dimethyloctyl)-7-methyl-2-[5-[7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-g][1]benzothiol-4-one.
What is the SMILES notation for 5,5-bis(3,7-dimethyloctyl)-7-methyl-2-[5-[7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-g][1]benzothiol-4-one?
The canonical SMILES for 5,5-bis(3,7-dimethyloctyl)-7-methyl-2-[5-[7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-g][1]benzothiol-4-one is CCCCCCCCOc1c(OCCCCCCCC)c(-c2ccc(-c3cc4c(s3)-c3sc(C)cc3C(CCC(C)CCCC(C)C)(CCC(C)CCCC(C)C)C4=O)s2)c2nsnc2c1-c1ccc(C)s1.
What is the InChIKey of 5,5-bis(3,7-dimethyloctyl)-7-methyl-2-[5-[7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-g][1]benzothiol-4-one?
The InChIKey is UFQYYONDPAHXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H88N2O3S5/c1-11-13-15-17-19-21-37-66-57-53(50-30-29-45(9)68-50)55-56(64-72-63-55)54(58(57)67-38-22-20-18-16-14-12-2)51-32-31-49(70-51)52-40-47-59(71-52)60-48(39-46(10)69-60)62(61(47)65,35-33-43(7)27-23-25-41(3)4)36-34-44(8)28-24-26-42(5)6/h29-32,39-44H,11-28,33-38H2,1-10H3.
What are the key properties of 5,5-bis(3,7-dimethyloctyl)-7-methyl-2-[5-[7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-g][1]benzothiol-4-one?
5,5-bis(3,7-dimethyloctyl)-7-methyl-2-[5-[7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-g][1]benzothiol-4-one has a molecular weight of 1069.73 g/mol, XLogP of 21.62, 33 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(3,7-dimethyloctyl)-7-methyl-2-[5-[7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thieno[3,2-g][1]benzothiol-4-one is sourced from PubChem (CID 140900821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).