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

C66H58F2N2S5 — CID 118358893

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

4-[12,24-bis(4-hexylphenyl)-20-methyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole (PubChem CID 118358893) has the molecular formula C66H58F2N2S5 and a molecular weight of 1077.53 g/mol. Its IUPAC name is 4-[12,24-bis(4-hexylphenyl)-20-methyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[12,24-bis(4-hexylphenyl)-20-methyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole
• PubChem CID: 118358893
• Molecular Formula: C66H58F2N2S5
• Molecular Weight: 1077.53 g/mol
• Exact Mass: 1076.32
• IUPAC Name: 4-[12,24-bis(4-hexylphenyl)-20-methyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole
• SMILES: CCCCCCc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sc5cc(C)sc5c32)C(c2ccc(C)cc2)(c2ccc(CCCCCC)cc2)c2c-4sc3cc(-c4c(F)c(F)c(C)c5nsnc45)sc23)cc1
• InChI: InChI=1S/C66H58F2N2S5/c1-7-9-11-13-15-41-21-29-45(30-22-41)65(43-25-17-37(3)18-26-43)49-35-48-50(34-47(49)61-55(65)63-52(73-61)33-39(5)71-63)66(44-27-19-38(4)20-28-44,46-31-23-42(24-32-46)16-14-12-10-8-2)56-62(48)74-53-36-51(72-64(53)56)54-58(68)57(67)40(6)59-60(54)70-75-69-59/h17-36H,7-16H2,1-6H3
• InChIKey: OHXVUMBGIKTHDQ-UHFFFAOYSA-N
• XLogP: 20.39
• TPSA: 25.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.53
LogP ≤ 5	20.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[12,24-bis(4-hexylphenyl)-20-methyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole (CID 118358893) is 4-[12,24-bis(4-hexylphenyl)-20-methyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole.

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

The canonical SMILES for 4-[12,24-bis(4-hexylphenyl)-20-methyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole is CCCCCCc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sc5cc(C)sc5c32)C(c2ccc(C)cc2)(c2ccc(CCCCCC)cc2)c2c-4sc3cc(-c4c(F)c(F)c(C)c5nsnc45)sc23)cc1.

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

The InChIKey is OHXVUMBGIKTHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H58F2N2S5/c1-7-9-11-13-15-41-21-29-45(30-22-41)65(43-25-17-37(3)18-26-43)49-35-48-50(34-47(49)61-55(65)63-52(73-61)33-39(5)71-63)66(44-27-19-38(4)20-28-44,46-31-23-42(24-32-46)16-14-12-10-8-2)56-62(48)74-53-36-51(72-64(53)56)54-58(68)57(67)40(6)59-60(54)70-75-69-59/h17-36H,7-16H2,1-6H3.

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

4-[12,24-bis(4-hexylphenyl)-20-methyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole has a molecular weight of 1077.53 g/mol, XLogP of 20.39, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12,24-bis(4-hexylphenyl)-20-methyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1,3(13),4(11),6(10),7,14,16(23),18(22),19-nonaen-8-yl]-5,6-difluoro-7-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 118358893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).