4-[2,14-difluoro-20-methyl-12,12,24,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-methyl-2,1,3-benzothiadiazole

C56H38F2N2S5 — CID 129060892

About 4-[2,14-difluoro-20-methyl-12,12,24,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-methyl-2,1,3-benzothiadiazole

4-[2,14-difluoro-20-methyl-12,12,24,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-methyl-2,1,3-benzothiadiazole (PubChem CID 129060892) has the molecular formula C56H38F2N2S5 and a molecular weight of 937.26 g/mol. Its IUPAC name is 4-[2,14-difluoro-20-methyl-12,12,24,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-methyl-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[2,14-difluoro-20-methyl-12,12,24,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-methyl-2,1,3-benzothiadiazole
• PubChem CID: 129060892
• Molecular Formula: C56H38F2N2S5
• Molecular Weight: 937.26 g/mol
• Exact Mass: 936.16
• IUPAC Name: 4-[2,14-difluoro-20-methyl-12,12,24,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-methyl-2,1,3-benzothiadiazole
• SMILES: Cc1ccc(C2(c3ccc(C)cc3)c3c(F)c4c(c(F)c3-c3sc5cc(C)sc5c32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2c-4sc3cc(-c4ccc(C)c5nsnc45)sc23)cc1
• InChI: InChI=1S/C56H38F2N2S5/c1-27-7-16-33(17-8-27)55(34-18-9-28(2)10-19-34)43-41(53-45(55)51-39(63-53)25-32(6)61-51)47(57)44-42(48(43)58)54-46(56(44,35-20-11-29(3)12-21-35)36-22-13-30(4)14-23-36)52-40(64-54)26-38(62-52)37-24-15-31(5)49-50(37)60-65-59-49/h7-26H,1-6H3
• InChIKey: NJNIPZSZMPWUMT-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 25.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.26
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2,14-difluoro-20-methyl-12,12,24,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-methyl-2,1,3-benzothiadiazole?

The IUPAC name of 4-[2,14-difluoro-20-methyl-12,12,24,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-methyl-2,1,3-benzothiadiazole (CID 129060892) is 4-[2,14-difluoro-20-methyl-12,12,24,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-methyl-2,1,3-benzothiadiazole.

What is the SMILES notation for 4-[2,14-difluoro-20-methyl-12,12,24,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-methyl-2,1,3-benzothiadiazole?

The canonical SMILES for 4-[2,14-difluoro-20-methyl-12,12,24,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-methyl-2,1,3-benzothiadiazole is Cc1ccc(C2(c3ccc(C)cc3)c3c(F)c4c(c(F)c3-c3sc5cc(C)sc5c32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2c-4sc3cc(-c4ccc(C)c5nsnc45)sc23)cc1.

What is the InChIKey of 4-[2,14-difluoro-20-methyl-12,12,24,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-methyl-2,1,3-benzothiadiazole?

The InChIKey is NJNIPZSZMPWUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38F2N2S5/c1-27-7-16-33(17-8-27)55(34-18-9-28(2)10-19-34)43-41(53-45(55)51-39(63-53)25-32(6)61-51)47(57)44-42(48(43)58)54-46(56(44,35-20-11-29(3)12-21-35)36-22-13-30(4)14-23-36)52-40(64-54)26-38(62-52)37-24-15-31(5)49-50(37)60-65-59-49/h7-26H,1-6H3.

What are the key properties of 4-[2,14-difluoro-20-methyl-12,12,24,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-methyl-2,1,3-benzothiadiazole?

4-[2,14-difluoro-20-methyl-12,12,24,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-methyl-2,1,3-benzothiadiazole has a molecular weight of 937.26 g/mol, XLogP of 16.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,14-difluoro-20-methyl-12,12,24,24-tetrakis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 129060892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).