2-[6-[22-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-3-pyridinyl]-1,3-benzothiazole

C57H42N4S2 — CID 59413391

About 2-[6-[22-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-3-pyridinyl]-1,3-benzothiazole

2-[6-[22-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-3-pyridinyl]-1,3-benzothiazole (PubChem CID 59413391) has the molecular formula C57H42N4S2 and a molecular weight of 847.12 g/mol. Its IUPAC name is 2-[6-[22-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-3-pyridinyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[6-[22-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-3-pyridinyl]-1,3-benzothiazole
• PubChem CID: 59413391
• Molecular Formula: C57H42N4S2
• Molecular Weight: 847.12 g/mol
• Exact Mass: 846.29
• IUPAC Name: 2-[6-[22-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-3-pyridinyl]-1,3-benzothiazole
• SMILES: CC1(C)c2cc(-c3ccc(-c4nc5ccccc5s4)cn3)ccc2-c2cc3c(cc21)-c1cc2c(cc1C3(C)C)-c1ccc(-c3ccc(-c4nc5ccccc5s4)cn3)cc1C2(C)C
• InChI: InChI=1S/C57H42N4S2/c1-55(2)41-23-31(47-21-17-33(29-58-47)53-60-49-11-7-9-13-51(49)62-53)15-19-35(41)37-25-45-39(27-43(37)55)40-28-44-38(26-46(40)57(45,5)6)36-20-16-32(24-42(36)56(44,3)4)48-22-18-34(30-59-48)54-61-50-12-8-10-14-52(50)63-54/h7-30H,1-6H3
• InChIKey: HJLPDNTZLWIWEX-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.12
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[22-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-3-pyridinyl]-1,3-benzothiazole?

The IUPAC name of 2-[6-[22-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-3-pyridinyl]-1,3-benzothiazole (CID 59413391) is 2-[6-[22-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-3-pyridinyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[6-[22-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-3-pyridinyl]-1,3-benzothiazole?

The canonical SMILES for 2-[6-[22-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-3-pyridinyl]-1,3-benzothiazole is CC1(C)c2cc(-c3ccc(-c4nc5ccccc5s4)cn3)ccc2-c2cc3c(cc21)-c1cc2c(cc1C3(C)C)-c1ccc(-c3ccc(-c4nc5ccccc5s4)cn3)cc1C2(C)C.

What is the InChIKey of 2-[6-[22-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-3-pyridinyl]-1,3-benzothiazole?

The InChIKey is HJLPDNTZLWIWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N4S2/c1-55(2)41-23-31(47-21-17-33(29-58-47)53-60-49-11-7-9-13-51(49)62-53)15-19-35(41)37-25-45-39(27-43(37)55)40-28-44-38(26-46(40)57(45,5)6)36-20-16-32(24-42(36)56(44,3)4)48-22-18-34(30-59-48)54-61-50-12-8-10-14-52(50)63-54/h7-30H,1-6H3.

What are the key properties of 2-[6-[22-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-3-pyridinyl]-1,3-benzothiazole?

2-[6-[22-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-3-pyridinyl]-1,3-benzothiazole has a molecular weight of 847.12 g/mol, XLogP of 15.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[22-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-3-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 59413391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).