4-[8-(2,1,3-benzothiadiazol-4-yl)-3,3,17,17-tetrakis(4-methylphenyl)-7,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,21,24-undecaen-22-yl]-2,1,3-benzothiadiazole

C64H40N4S6 — CID 134410411

About 4-[8-(2,1,3-benzothiadiazol-4-yl)-3,3,17,17-tetrakis(4-methylphenyl)-7,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,21,24-undecaen-22-yl]-2,1,3-benzothiadiazole

4-[8-(2,1,3-benzothiadiazol-4-yl)-3,3,17,17-tetrakis(4-methylphenyl)-7,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,21,24-undecaen-22-yl]-2,1,3-benzothiadiazole (PubChem CID 134410411) has the molecular formula C64H40N4S6 and a molecular weight of 1057.45 g/mol. Its IUPAC name is 4-[8-(2,1,3-benzothiadiazol-4-yl)-3,3,17,17-tetrakis(4-methylphenyl)-7,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,21,24-undecaen-22-yl]-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[8-(2,1,3-benzothiadiazol-4-yl)-3,3,17,17-tetrakis(4-methylphenyl)-7,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,21,24-undecaen-22-yl]-2,1,3-benzothiadiazole
• PubChem CID: 134410411
• Molecular Formula: C64H40N4S6
• Molecular Weight: 1057.45 g/mol
• Exact Mass: 1056.16
• IUPAC Name: 4-[8-(2,1,3-benzothiadiazol-4-yl)-3,3,17,17-tetrakis(4-methylphenyl)-7,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,21,24-undecaen-22-yl]-2,1,3-benzothiadiazole
• SMILES: Cc1ccc(C2(c3ccc(C)cc3)c3cc4cc(-c5cccc6nsnc56)sc4cc3-c3sc4c5c(sc4c32)-c2cc3cc(-c4cccc6nsnc46)sc3cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C64H40N4S6/c1-33-11-19-39(20-12-33)63(40-21-13-34(2)14-22-40)47-28-38-30-54(44-8-6-10-50-58(44)68-74-66-50)69-51(38)31-46(47)60-56(63)62-61(72-60)55-59(71-62)45-27-37-29-53(43-7-5-9-49-57(43)67-73-65-49)70-52(37)32-48(45)64(55,41-23-15-35(3)16-24-41)42-25-17-36(4)18-26-42/h5-32H,1-4H3
• InChIKey: OUYCGBWBNIUDFU-UHFFFAOYSA-N
• XLogP: 18.70
• TPSA: 51.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.45
LogP ≤ 5	18.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,1,3-benzothiadiazol-4-yl)-3,3,17,17-tetrakis(4-methylphenyl)-7,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,21,24-undecaen-22-yl]-2,1,3-benzothiadiazole?

The IUPAC name of 4-[8-(2,1,3-benzothiadiazol-4-yl)-3,3,17,17-tetrakis(4-methylphenyl)-7,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,21,24-undecaen-22-yl]-2,1,3-benzothiadiazole (CID 134410411) is 4-[8-(2,1,3-benzothiadiazol-4-yl)-3,3,17,17-tetrakis(4-methylphenyl)-7,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,21,24-undecaen-22-yl]-2,1,3-benzothiadiazole.

What is the SMILES notation for 4-[8-(2,1,3-benzothiadiazol-4-yl)-3,3,17,17-tetrakis(4-methylphenyl)-7,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,21,24-undecaen-22-yl]-2,1,3-benzothiadiazole?

The canonical SMILES for 4-[8-(2,1,3-benzothiadiazol-4-yl)-3,3,17,17-tetrakis(4-methylphenyl)-7,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,21,24-undecaen-22-yl]-2,1,3-benzothiadiazole is Cc1ccc(C2(c3ccc(C)cc3)c3cc4cc(-c5cccc6nsnc56)sc4cc3-c3sc4c5c(sc4c32)-c2cc3cc(-c4cccc6nsnc46)sc3cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)cc1.

What is the InChIKey of 4-[8-(2,1,3-benzothiadiazol-4-yl)-3,3,17,17-tetrakis(4-methylphenyl)-7,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,21,24-undecaen-22-yl]-2,1,3-benzothiadiazole?

The InChIKey is OUYCGBWBNIUDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N4S6/c1-33-11-19-39(20-12-33)63(40-21-13-34(2)14-22-40)47-28-38-30-54(44-8-6-10-50-58(44)68-74-66-50)69-51(38)31-46(47)60-56(63)62-61(72-60)55-59(71-62)45-27-37-29-53(43-7-5-9-49-57(43)67-73-65-49)70-52(37)32-48(45)64(55,41-23-15-35(3)16-24-41)42-25-17-36(4)18-26-42/h5-32H,1-4H3.

What are the key properties of 4-[8-(2,1,3-benzothiadiazol-4-yl)-3,3,17,17-tetrakis(4-methylphenyl)-7,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,21,24-undecaen-22-yl]-2,1,3-benzothiadiazole?

4-[8-(2,1,3-benzothiadiazol-4-yl)-3,3,17,17-tetrakis(4-methylphenyl)-7,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,21,24-undecaen-22-yl]-2,1,3-benzothiadiazole has a molecular weight of 1057.45 g/mol, XLogP of 18.70, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(2,1,3-benzothiadiazol-4-yl)-3,3,17,17-tetrakis(4-methylphenyl)-7,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,8,10,16(27),18(26),19,21,24-undecaen-22-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 134410411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).