4-[5-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

C60H44N2S5 — CID 90363284

IUPAC4-[5-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sc(C)cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cc(-c3ccc(-c5ccc(-c6ccc(C)s6)c6nsnc56)s3)sc2-4)cc1
InChIInChI=1S/C60H44N2S5/c1-33-7-16-39(17-8-33)59(40-18-9-34(2)10-19-40)47-31-46-48(30-45(47)57-49(59)29-38(6)64-57)60(41-20-11-35(3)12-21-41,42-22-13-36(4)14-23-42)50-32-54(66-58(46)50)53-28-27-52(65-53)44-25-24-43(51-26-15-37(5)63-51)55-56(44)62-67-61-55/h7-32H,1-6H3
InChIKeyDMXFJJMAEMMPHK-UHFFFAOYSA-N
MW953.36 g/mol
LogP17.52
Rot. Bonds7

About 4-[5-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

4-[5-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 90363284) has the molecular formula C60H44N2S5 and a molecular weight of 953.36 g/mol. Its IUPAC name is 4-[5-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID90363284
Molecular FormulaC60H44N2S5
Molecular Weight953.36 g/mol
Exact Mass952.21
IUPAC Name4-[5-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sc(C)cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cc(-c3ccc(-c5ccc(-c6ccc(C)s6)c6nsnc56)s3)sc2-4)cc1
InChIInChI=1S/C60H44N2S5/c1-33-7-16-39(17-8-33)59(40-18-9-34(2)10-19-40)47-31-46-48(30-45(47)57-49(59)29-38(6)64-57)60(41-20-11-35(3)12-21-41,42-22-13-36(4)14-23-42)50-32-54(66-58(46)50)53-28-27-52(65-53)44-25-24-43(51-26-15-37(5)63-51)55-56(44)62-67-61-55/h7-32H,1-6H3
InChIKeyDMXFJJMAEMMPHK-UHFFFAOYSA-N
XLogP17.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.36
LogP ≤ 517.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[5-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 90363284) is 4-[5-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is Cc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sc(C)cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cc(-c3ccc(-c5ccc(-c6ccc(C)s6)c6nsnc56)s3)sc2-4)cc1.
What is the InChIKey of 4-[5-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is DMXFJJMAEMMPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N2S5/c1-33-7-16-39(17-8-33)59(40-18-9-34(2)10-19-40)47-31-46-48(30-45(47)57-49(59)29-38(6)64-57)60(41-20-11-35(3)12-21-41,42-22-13-36(4)14-23-42)50-32-54(66-58(46)50)53-28-27-52(65-53)44-25-24-43(51-26-15-37(5)63-51)55-56(44)62-67-61-55/h7-32H,1-6H3.
What are the key properties of 4-[5-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
4-[5-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 953.36 g/mol, XLogP of 17.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-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]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 90363284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).