4-phenyl-2-(13,25,25-trimethyl-10-octacyclo[21.6.1.12,6.120,24.07,12.013,21.014,19.026,30]dotriaconta-1(30),2(32),3,5,7(12),8,10,14,16,18,20(31),21,23,26,28-pentadecaenyl)-[1]benzothiolo[2,3-d]pyrimidine

C51H34N2S — CID 166902555

About 4-phenyl-2-(13,25,25-trimethyl-10-octacyclo[21.6.1.12,6.120,24.07,12.013,21.014,19.026,30]dotriaconta-1(30),2(32),3,5,7(12),8,10,14,16,18,20(31),21,23,26,28-pentadecaenyl)-[1]benzothiolo[2,3-d]pyrimidine

4-phenyl-2-(13,25,25-trimethyl-10-octacyclo[21.6.1.12,6.120,24.07,12.013,21.014,19.026,30]dotriaconta-1(30),2(32),3,5,7(12),8,10,14,16,18,20(31),21,23,26,28-pentadecaenyl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 166902555) has the molecular formula C51H34N2S and a molecular weight of 706.91 g/mol. Its IUPAC name is 4-phenyl-2-(13,25,25-trimethyl-10-octacyclo[21.6.1.12,6.120,24.07,12.013,21.014,19.026,30]dotriaconta-1(30),2(32),3,5,7(12),8,10,14,16,18,20(31),21,23,26,28-pentadecaenyl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-phenyl-2-(13,25,25-trimethyl-10-octacyclo[21.6.1.12,6.120,24.07,12.013,21.014,19.026,30]dotriaconta-1(30),2(32),3,5,7(12),8,10,14,16,18,20(31),21,23,26,28-pentadecaenyl)-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 166902555
• Molecular Formula: C51H34N2S
• Molecular Weight: 706.91 g/mol
• Exact Mass: 706.24
• IUPAC Name: 4-phenyl-2-(13,25,25-trimethyl-10-octacyclo[21.6.1.12,6.120,24.07,12.013,21.014,19.026,30]dotriaconta-1(30),2(32),3,5,7(12),8,10,14,16,18,20(31),21,23,26,28-pentadecaenyl)-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: CC1(C)c2cc3c4cc2-c2c(cccc21)-c1cccc(c1)-c1ccc(-c2nc(-c5ccccc5)c5c(n2)sc2ccccc25)cc1C4(C)c1ccccc1-3
• InChI: InChI=1S/C51H34N2S/c1-50(2)40-21-12-19-34-31-16-11-15-30(25-31)33-24-23-32(48-52-47(29-13-5-4-6-14-29)46-36-18-8-10-22-44(36)54-49(46)53-48)26-42(33)51(3)39-20-9-7-17-35(39)37-27-41(50)38(45(34)40)28-43(37)51/h4-28H,1-3H3
• InChIKey: BAKVZGUGKRGTCS-UHFFFAOYSA-N
• XLogP: 13.47
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.91
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(13,25,25-trimethyl-10-octacyclo[21.6.1.12,6.120,24.07,12.013,21.014,19.026,30]dotriaconta-1(30),2(32),3,5,7(12),8,10,14,16,18,20(31),21,23,26,28-pentadecaenyl)-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of 4-phenyl-2-(13,25,25-trimethyl-10-octacyclo[21.6.1.12,6.120,24.07,12.013,21.014,19.026,30]dotriaconta-1(30),2(32),3,5,7(12),8,10,14,16,18,20(31),21,23,26,28-pentadecaenyl)-[1]benzothiolo[2,3-d]pyrimidine (CID 166902555) is 4-phenyl-2-(13,25,25-trimethyl-10-octacyclo[21.6.1.12,6.120,24.07,12.013,21.014,19.026,30]dotriaconta-1(30),2(32),3,5,7(12),8,10,14,16,18,20(31),21,23,26,28-pentadecaenyl)-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for 4-phenyl-2-(13,25,25-trimethyl-10-octacyclo[21.6.1.12,6.120,24.07,12.013,21.014,19.026,30]dotriaconta-1(30),2(32),3,5,7(12),8,10,14,16,18,20(31),21,23,26,28-pentadecaenyl)-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for 4-phenyl-2-(13,25,25-trimethyl-10-octacyclo[21.6.1.12,6.120,24.07,12.013,21.014,19.026,30]dotriaconta-1(30),2(32),3,5,7(12),8,10,14,16,18,20(31),21,23,26,28-pentadecaenyl)-[1]benzothiolo[2,3-d]pyrimidine is CC1(C)c2cc3c4cc2-c2c(cccc21)-c1cccc(c1)-c1ccc(-c2nc(-c5ccccc5)c5c(n2)sc2ccccc25)cc1C4(C)c1ccccc1-3.

What is the InChIKey of 4-phenyl-2-(13,25,25-trimethyl-10-octacyclo[21.6.1.12,6.120,24.07,12.013,21.014,19.026,30]dotriaconta-1(30),2(32),3,5,7(12),8,10,14,16,18,20(31),21,23,26,28-pentadecaenyl)-[1]benzothiolo[2,3-d]pyrimidine?

The InChIKey is BAKVZGUGKRGTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N2S/c1-50(2)40-21-12-19-34-31-16-11-15-30(25-31)33-24-23-32(48-52-47(29-13-5-4-6-14-29)46-36-18-8-10-22-44(36)54-49(46)53-48)26-42(33)51(3)39-20-9-7-17-35(39)37-27-41(50)38(45(34)40)28-43(37)51/h4-28H,1-3H3.

What are the key properties of 4-phenyl-2-(13,25,25-trimethyl-10-octacyclo[21.6.1.12,6.120,24.07,12.013,21.014,19.026,30]dotriaconta-1(30),2(32),3,5,7(12),8,10,14,16,18,20(31),21,23,26,28-pentadecaenyl)-[1]benzothiolo[2,3-d]pyrimidine?

4-phenyl-2-(13,25,25-trimethyl-10-octacyclo[21.6.1.12,6.120,24.07,12.013,21.014,19.026,30]dotriaconta-1(30),2(32),3,5,7(12),8,10,14,16,18,20(31),21,23,26,28-pentadecaenyl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 706.91 g/mol, XLogP of 13.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-2-(13,25,25-trimethyl-10-octacyclo[21.6.1.12,6.120,24.07,12.013,21.014,19.026,30]dotriaconta-1(30),2(32),3,5,7(12),8,10,14,16,18,20(31),21,23,26,28-pentadecaenyl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 166902555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).