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

C80H84N2S5 — CID 59383240

IUPAC7-(5-methylthiophen-2-yl)-4-[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]-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(C)s6)c6nsnc56)s3)sc2-4)cc1
InChIInChI=1S/C80H84N2S5/c1-7-11-15-19-23-55-28-36-59(37-29-55)79(60-38-30-56(31-39-60)24-20-16-12-8-2)67-51-66-68(50-65(67)77-69(79)49-54(6)84-77)80(61-40-32-57(33-41-61)25-21-17-13-9-3,62-42-34-58(35-43-62)26-22-18-14-10-4)70-52-74(86-78(66)70)73-48-47-72(85-73)64-45-44-63(71-46-27-53(5)83-71)75-76(64)82-87-81-75/h27-52H,7-26H2,1-6H3
InChIKeyOGBUSKUHFOJKMT-UHFFFAOYSA-N
MW1233.90 g/mol
LogP24.77
Rot. Bonds27

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

7-(5-methylthiophen-2-yl)-4-[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]-2,1,3-benzothiadiazole (PubChem CID 59383240) has the molecular formula C80H84N2S5 and a molecular weight of 1233.90 g/mol. Its IUPAC name is 7-(5-methylthiophen-2-yl)-4-[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]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-(5-methylthiophen-2-yl)-4-[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]-2,1,3-benzothiadiazole
PubChem CID59383240
Molecular FormulaC80H84N2S5
Molecular Weight1233.90 g/mol
Exact Mass1232.52
IUPAC Name7-(5-methylthiophen-2-yl)-4-[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]-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(C)s6)c6nsnc56)s3)sc2-4)cc1
InChIInChI=1S/C80H84N2S5/c1-7-11-15-19-23-55-28-36-59(37-29-55)79(60-38-30-56(31-39-60)24-20-16-12-8-2)67-51-66-68(50-65(67)77-69(79)49-54(6)84-77)80(61-40-32-57(33-41-61)25-21-17-13-9-3,62-42-34-58(35-43-62)26-22-18-14-10-4)70-52-74(86-78(66)70)73-48-47-72(85-73)64-45-44-63(71-46-27-53(5)83-71)75-76(64)82-87-81-75/h27-52H,7-26H2,1-6H3
InChIKeyOGBUSKUHFOJKMT-UHFFFAOYSA-N
XLogP24.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.90
LogP ≤ 524.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 7-(5-methylthiophen-2-yl)-4-[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]-2,1,3-benzothiadiazole?
The IUPAC name of 7-(5-methylthiophen-2-yl)-4-[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]-2,1,3-benzothiadiazole (CID 59383240) is 7-(5-methylthiophen-2-yl)-4-[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]-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-(5-methylthiophen-2-yl)-4-[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]-2,1,3-benzothiadiazole?
The canonical SMILES for 7-(5-methylthiophen-2-yl)-4-[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]-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(C)s6)c6nsnc56)s3)sc2-4)cc1.
What is the InChIKey of 7-(5-methylthiophen-2-yl)-4-[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]-2,1,3-benzothiadiazole?
The InChIKey is OGBUSKUHFOJKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H84N2S5/c1-7-11-15-19-23-55-28-36-59(37-29-55)79(60-38-30-56(31-39-60)24-20-16-12-8-2)67-51-66-68(50-65(67)77-69(79)49-54(6)84-77)80(61-40-32-57(33-41-61)25-21-17-13-9-3,62-42-34-58(35-43-62)26-22-18-14-10-4)70-52-74(86-78(66)70)73-48-47-72(85-73)64-45-44-63(71-46-27-53(5)83-71)75-76(64)82-87-81-75/h27-52H,7-26H2,1-6H3.
What are the key properties of 7-(5-methylthiophen-2-yl)-4-[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]-2,1,3-benzothiadiazole?
7-(5-methylthiophen-2-yl)-4-[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]-2,1,3-benzothiadiazole has a molecular weight of 1233.90 g/mol, XLogP of 24.77, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-methylthiophen-2-yl)-4-[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]-2,1,3-benzothiadiazole is sourced from PubChem (CID 59383240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).