2-octyldodecyl 2-[4-(2-octyldodecoxycarbonyl)-2-[4-(2-octyldodecoxycarbonyl)benzo[g][1]benzothiol-2-yl]thieno[3,2-g][1]benzothiol-7-yl]benzo[g][1]benzothiole-4-carboxylate

C97H138O6S4 — CID 138983328

IUPAC2-octyldodecyl 2-[4-(2-octyldodecoxycarbonyl)-2-[4-(2-octyldodecoxycarbonyl)benzo[g][1]benzothiol-2-yl]thieno[3,2-g][1]benzothiol-7-yl]benzo[g][1]benzothiole-4-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)c1cc2ccccc2c2sc(-c3cc4cc(C(=O)OCC(CCCCCCCC)CCCCCCCCCC)c5cc(-c6cc7c(C(=O)OCC(CCCCCCCC)CCCCCCCCCC)cc8ccccc8c7s6)sc5c4s3)cc12
InChIInChI=1S/C97H138O6S4/c1-7-13-19-25-31-34-40-46-56-73(53-43-37-28-22-16-10-4)70-101-95(98)84-63-76-59-49-51-61-79(76)92-81(84)67-88(105-92)87-66-78-65-86(97(100)103-72-75(55-45-39-30-24-18-12-6)58-48-42-36-33-27-21-15-9-3)83-69-90(107-94(83)91(78)104-87)89-68-82-85(64-77-60-50-52-62-80(77)93(82)106-89)96(99)102-71-74(54-44-38-29-23-17-11-5)57-47-41-35-32-26-20-14-8-2/h49-52,59-69,73-75H,7-48,53-58,70-72H2,1-6H3
InChIKeyOPEPGVKWNDUFNR-UHFFFAOYSA-N
MW1528.43 g/mol
LogP33.35
Rot. Bonds59

About 2-octyldodecyl 2-[4-(2-octyldodecoxycarbonyl)-2-[4-(2-octyldodecoxycarbonyl)benzo[g][1]benzothiol-2-yl]thieno[3,2-g][1]benzothiol-7-yl]benzo[g][1]benzothiole-4-carboxylate

2-octyldodecyl 2-[4-(2-octyldodecoxycarbonyl)-2-[4-(2-octyldodecoxycarbonyl)benzo[g][1]benzothiol-2-yl]thieno[3,2-g][1]benzothiol-7-yl]benzo[g][1]benzothiole-4-carboxylate (PubChem CID 138983328) has the molecular formula C97H138O6S4 and a molecular weight of 1528.43 g/mol. Its IUPAC name is 2-octyldodecyl 2-[4-(2-octyldodecoxycarbonyl)-2-[4-(2-octyldodecoxycarbonyl)benzo[g][1]benzothiol-2-yl]thieno[3,2-g][1]benzothiol-7-yl]benzo[g][1]benzothiole-4-carboxylate.

Molecular Properties

Compound Name2-octyldodecyl 2-[4-(2-octyldodecoxycarbonyl)-2-[4-(2-octyldodecoxycarbonyl)benzo[g][1]benzothiol-2-yl]thieno[3,2-g][1]benzothiol-7-yl]benzo[g][1]benzothiole-4-carboxylate
PubChem CID138983328
Molecular FormulaC97H138O6S4
Molecular Weight1528.43 g/mol
Exact Mass1526.94
IUPAC Name2-octyldodecyl 2-[4-(2-octyldodecoxycarbonyl)-2-[4-(2-octyldodecoxycarbonyl)benzo[g][1]benzothiol-2-yl]thieno[3,2-g][1]benzothiol-7-yl]benzo[g][1]benzothiole-4-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)c1cc2ccccc2c2sc(-c3cc4cc(C(=O)OCC(CCCCCCCC)CCCCCCCCCC)c5cc(-c6cc7c(C(=O)OCC(CCCCCCCC)CCCCCCCCCC)cc8ccccc8c7s6)sc5c4s3)cc12
InChIInChI=1S/C97H138O6S4/c1-7-13-19-25-31-34-40-46-56-73(53-43-37-28-22-16-10-4)70-101-95(98)84-63-76-59-49-51-61-79(76)92-81(84)67-88(105-92)87-66-78-65-86(97(100)103-72-75(55-45-39-30-24-18-12-6)58-48-42-36-33-27-21-15-9-3)83-69-90(107-94(83)91(78)104-87)89-68-82-85(64-77-60-50-52-62-80(77)93(82)106-89)96(99)102-71-74(54-44-38-29-23-17-11-5)57-47-41-35-32-26-20-14-8-2/h49-52,59-69,73-75H,7-48,53-58,70-72H2,1-6H3
InChIKeyOPEPGVKWNDUFNR-UHFFFAOYSA-N
XLogP33.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds59
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001528.43
LogP ≤ 533.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-octyldodecyl 2-[4-(2-octyldodecoxycarbonyl)-2-[4-(2-octyldodecoxycarbonyl)benzo[g][1]benzothiol-2-yl]thieno[3,2-g][1]benzothiol-7-yl]benzo[g][1]benzothiole-4-carboxylate with MolForge

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Related Compounds

2-octyldodecyl 2-tributylstannylbenzo[g][1]benzothiole-4-carboxylate
CID 138963475
2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate
CID 67042476
2-hexyldecyl 2-ethylbenzoate
CID 139434549
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate
CID 172687156
bis(2-octyldodecyl) 6,7-bis(2-octyldodecyl)-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3,6,8,10,12,14(18),16,19-nonaene-9,19-dicarboxylate
CID 175963124
5-[5-[4-(2-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxy)thiophen-2-yl]-2-[3-(2-hexyldecoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole;2-hexyldecyl 2-[5-[5-[4-(2-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate
CID 157228822
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
CID 146012639
CID 146012639
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
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CID 57296584

Frequently Asked Questions

What is the IUPAC name of 2-octyldodecyl 2-[4-(2-octyldodecoxycarbonyl)-2-[4-(2-octyldodecoxycarbonyl)benzo[g][1]benzothiol-2-yl]thieno[3,2-g][1]benzothiol-7-yl]benzo[g][1]benzothiole-4-carboxylate?
The IUPAC name of 2-octyldodecyl 2-[4-(2-octyldodecoxycarbonyl)-2-[4-(2-octyldodecoxycarbonyl)benzo[g][1]benzothiol-2-yl]thieno[3,2-g][1]benzothiol-7-yl]benzo[g][1]benzothiole-4-carboxylate (CID 138983328) is 2-octyldodecyl 2-[4-(2-octyldodecoxycarbonyl)-2-[4-(2-octyldodecoxycarbonyl)benzo[g][1]benzothiol-2-yl]thieno[3,2-g][1]benzothiol-7-yl]benzo[g][1]benzothiole-4-carboxylate.
What is the SMILES notation for 2-octyldodecyl 2-[4-(2-octyldodecoxycarbonyl)-2-[4-(2-octyldodecoxycarbonyl)benzo[g][1]benzothiol-2-yl]thieno[3,2-g][1]benzothiol-7-yl]benzo[g][1]benzothiole-4-carboxylate?
The canonical SMILES for 2-octyldodecyl 2-[4-(2-octyldodecoxycarbonyl)-2-[4-(2-octyldodecoxycarbonyl)benzo[g][1]benzothiol-2-yl]thieno[3,2-g][1]benzothiol-7-yl]benzo[g][1]benzothiole-4-carboxylate is CCCCCCCCCCC(CCCCCCCC)COC(=O)c1cc2ccccc2c2sc(-c3cc4cc(C(=O)OCC(CCCCCCCC)CCCCCCCCCC)c5cc(-c6cc7c(C(=O)OCC(CCCCCCCC)CCCCCCCCCC)cc8ccccc8c7s6)sc5c4s3)cc12.
What is the InChIKey of 2-octyldodecyl 2-[4-(2-octyldodecoxycarbonyl)-2-[4-(2-octyldodecoxycarbonyl)benzo[g][1]benzothiol-2-yl]thieno[3,2-g][1]benzothiol-7-yl]benzo[g][1]benzothiole-4-carboxylate?
The InChIKey is OPEPGVKWNDUFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H138O6S4/c1-7-13-19-25-31-34-40-46-56-73(53-43-37-28-22-16-10-4)70-101-95(98)84-63-76-59-49-51-61-79(76)92-81(84)67-88(105-92)87-66-78-65-86(97(100)103-72-75(55-45-39-30-24-18-12-6)58-48-42-36-33-27-21-15-9-3)83-69-90(107-94(83)91(78)104-87)89-68-82-85(64-77-60-50-52-62-80(77)93(82)106-89)96(99)102-71-74(54-44-38-29-23-17-11-5)57-47-41-35-32-26-20-14-8-2/h49-52,59-69,73-75H,7-48,53-58,70-72H2,1-6H3.
What are the key properties of 2-octyldodecyl 2-[4-(2-octyldodecoxycarbonyl)-2-[4-(2-octyldodecoxycarbonyl)benzo[g][1]benzothiol-2-yl]thieno[3,2-g][1]benzothiol-7-yl]benzo[g][1]benzothiole-4-carboxylate?
2-octyldodecyl 2-[4-(2-octyldodecoxycarbonyl)-2-[4-(2-octyldodecoxycarbonyl)benzo[g][1]benzothiol-2-yl]thieno[3,2-g][1]benzothiol-7-yl]benzo[g][1]benzothiole-4-carboxylate has a molecular weight of 1528.43 g/mol, XLogP of 33.35, 59 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl 2-[4-(2-octyldodecoxycarbonyl)-2-[4-(2-octyldodecoxycarbonyl)benzo[g][1]benzothiol-2-yl]thieno[3,2-g][1]benzothiol-7-yl]benzo[g][1]benzothiole-4-carboxylate is sourced from PubChem (CID 138983328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).