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

C88H88N2S7 — CID 59383241

IUPAC7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-[5-[5-[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]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc(C)cc32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc(-c3ccc(-c5ccc(-c6ccc(-c7ccc(-c8ccc(C)s8)s7)c7nsnc67)s5)s3)sc2-4)cc1
InChIInChI=1S/C88H88N2S7/c1-7-11-15-19-23-59-28-36-63(37-29-59)87(64-38-30-60(31-39-64)24-20-16-12-8-2)71-55-70-72(54-69(71)85-73(87)53-58(6)92-85)88(65-40-32-61(33-41-65)25-21-17-13-9-3,66-42-34-62(35-43-66)26-22-18-14-10-4)74-56-82(96-86(70)74)81-52-51-80(95-81)79-50-48-76(94-79)68-45-44-67(83-84(68)90-97-89-83)75-47-49-78(93-75)77-46-27-57(5)91-77/h27-56H,7-26H2,1-6H3
InChIKeyGNXJKVKIVOIXJU-UHFFFAOYSA-N
MW1398.15 g/mol
LogP28.23
Rot. Bonds29

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

7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-[5-[5-[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]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 59383241) has the molecular formula C88H88N2S7 and a molecular weight of 1398.15 g/mol. Its IUPAC name is 7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-[5-[5-[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]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-[5-[5-[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]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID59383241
Molecular FormulaC88H88N2S7
Molecular Weight1398.15 g/mol
Exact Mass1396.50
IUPAC Name7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-[5-[5-[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]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc(C)cc32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc(-c3ccc(-c5ccc(-c6ccc(-c7ccc(-c8ccc(C)s8)s7)c7nsnc67)s5)s3)sc2-4)cc1
InChIInChI=1S/C88H88N2S7/c1-7-11-15-19-23-59-28-36-63(37-29-59)87(64-38-30-60(31-39-64)24-20-16-12-8-2)71-55-70-72(54-69(71)85-73(87)53-58(6)92-85)88(65-40-32-61(33-41-65)25-21-17-13-9-3,66-42-34-62(35-43-66)26-22-18-14-10-4)74-56-82(96-86(70)74)81-52-51-80(95-81)79-50-48-76(94-79)68-45-44-67(83-84(68)90-97-89-83)75-47-49-78(93-75)77-46-27-57(5)91-77/h27-56H,7-26H2,1-6H3
InChIKeyGNXJKVKIVOIXJU-UHFFFAOYSA-N
XLogP28.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001398.15
LogP ≤ 528.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-[5-[5-[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]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-[5-[5-[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]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-[5-[5-[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]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 59383241) is 7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-[5-[5-[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]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-[5-[5-[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]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-[5-[5-[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]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc(C)cc32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc(-c3ccc(-c5ccc(-c6ccc(-c7ccc(-c8ccc(C)s8)s7)c7nsnc67)s5)s3)sc2-4)cc1.
What is the InChIKey of 7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-[5-[5-[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]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is GNXJKVKIVOIXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H88N2S7/c1-7-11-15-19-23-59-28-36-63(37-29-59)87(64-38-30-60(31-39-64)24-20-16-12-8-2)71-55-70-72(54-69(71)85-73(87)53-58(6)92-85)88(65-40-32-61(33-41-65)25-21-17-13-9-3,66-42-34-62(35-43-66)26-22-18-14-10-4)74-56-82(96-86(70)74)81-52-51-80(95-81)79-50-48-76(94-79)68-45-44-67(83-84(68)90-97-89-83)75-47-49-78(93-75)77-46-27-57(5)91-77/h27-56H,7-26H2,1-6H3.
What are the key properties of 7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-[5-[5-[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]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-[5-[5-[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]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1398.15 g/mol, XLogP of 28.23, 29 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-[5-[5-[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]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 59383241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).