5-[12,12,25,25-tetrakis(4-methylphenyl)-8-([1,3]thiazolo[5,4-d][1,3]thiazol-5-yl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole

C58H36N4S7 — CID 134408299

About 5-[12,12,25,25-tetrakis(4-methylphenyl)-8-([1,3]thiazolo[5,4-d][1,3]thiazol-5-yl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole

5-[12,12,25,25-tetrakis(4-methylphenyl)-8-([1,3]thiazolo[5,4-d][1,3]thiazol-5-yl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 134408299) has the molecular formula C58H36N4S7 and a molecular weight of 1013.42 g/mol. Its IUPAC name is 5-[12,12,25,25-tetrakis(4-methylphenyl)-8-([1,3]thiazolo[5,4-d][1,3]thiazol-5-yl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

• Compound Name: 5-[12,12,25,25-tetrakis(4-methylphenyl)-8-([1,3]thiazolo[5,4-d][1,3]thiazol-5-yl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
• PubChem CID: 134408299
• Molecular Formula: C58H36N4S7
• Molecular Weight: 1013.42 g/mol
• Exact Mass: 1012.10
• IUPAC Name: 5-[12,12,25,25-tetrakis(4-methylphenyl)-8-([1,3]thiazolo[5,4-d][1,3]thiazol-5-yl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
• SMILES: Cc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3cc5cc(-c6nc7scnc7s6)sc5cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2c-4sc3cc(-c4nc5scnc5s4)sc23)cc1
• InChI: InChI=1S/C58H36N4S7/c1-29-5-13-34(14-6-29)57(35-15-7-30(2)8-16-35)41-24-40-42(23-39(41)38-21-33-22-46(65-44(33)25-43(38)57)51-61-55-53(68-51)59-27-63-55)58(36-17-9-31(3)10-18-36,37-19-11-32(4)12-20-37)48-49(40)66-45-26-47(67-50(45)48)52-62-56-54(69-52)60-28-64-56/h5-28H,1-4H3
• InChIKey: VQOQMXYEJORCGU-UHFFFAOYSA-N
• XLogP: 17.60
• TPSA: 51.56 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.42
LogP ≤ 5	17.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[12,12,25,25-tetrakis(4-methylphenyl)-8-([1,3]thiazolo[5,4-d][1,3]thiazol-5-yl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?

The IUPAC name of 5-[12,12,25,25-tetrakis(4-methylphenyl)-8-([1,3]thiazolo[5,4-d][1,3]thiazol-5-yl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 134408299) is 5-[12,12,25,25-tetrakis(4-methylphenyl)-8-([1,3]thiazolo[5,4-d][1,3]thiazol-5-yl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.

What is the SMILES notation for 5-[12,12,25,25-tetrakis(4-methylphenyl)-8-([1,3]thiazolo[5,4-d][1,3]thiazol-5-yl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?

The canonical SMILES for 5-[12,12,25,25-tetrakis(4-methylphenyl)-8-([1,3]thiazolo[5,4-d][1,3]thiazol-5-yl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is Cc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3cc5cc(-c6nc7scnc7s6)sc5cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2c-4sc3cc(-c4nc5scnc5s4)sc23)cc1.

What is the InChIKey of 5-[12,12,25,25-tetrakis(4-methylphenyl)-8-([1,3]thiazolo[5,4-d][1,3]thiazol-5-yl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?

The InChIKey is VQOQMXYEJORCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4S7/c1-29-5-13-34(14-6-29)57(35-15-7-30(2)8-16-35)41-24-40-42(23-39(41)38-21-33-22-46(65-44(33)25-43(38)57)51-61-55-53(68-51)59-27-63-55)58(36-17-9-31(3)10-18-36,37-19-11-32(4)12-20-37)48-49(40)66-45-26-47(67-50(45)48)52-62-56-54(69-52)60-28-64-56/h5-28H,1-4H3.

What are the key properties of 5-[12,12,25,25-tetrakis(4-methylphenyl)-8-([1,3]thiazolo[5,4-d][1,3]thiazol-5-yl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?

5-[12,12,25,25-tetrakis(4-methylphenyl)-8-([1,3]thiazolo[5,4-d][1,3]thiazol-5-yl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 1013.42 g/mol, XLogP of 17.60, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[12,12,25,25-tetrakis(4-methylphenyl)-8-([1,3]thiazolo[5,4-d][1,3]thiazol-5-yl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 134408299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).