2-phenyl-5-[4-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)phenyl]-1,3-benzothiazole

C33H20N4S — CID 130392854

About 2-phenyl-5-[4-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)phenyl]-1,3-benzothiazole

2-phenyl-5-[4-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)phenyl]-1,3-benzothiazole (PubChem CID 130392854) has the molecular formula C33H20N4S and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-phenyl-5-[4-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-phenyl-5-[4-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)phenyl]-1,3-benzothiazole
• PubChem CID: 130392854
• Molecular Formula: C33H20N4S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.14
• IUPAC Name: 2-phenyl-5-[4-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)phenyl]-1,3-benzothiazole
• SMILES: c1ccc(-c2nc3cc(-c4ccc(-c5nc6ccccc6c6nc7ccccn7c56)cc4)ccc3s2)cc1
• InChI: InChI=1S/C33H20N4S/c1-2-8-23(9-3-1)33-35-27-20-24(17-18-28(27)38-33)21-13-15-22(16-14-21)30-32-31(25-10-4-5-11-26(25)34-30)36-29-12-6-7-19-37(29)32/h1-20H
• InChIKey: GELQPOLIALQBHH-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 43.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)phenyl]-1,3-benzothiazole?

The IUPAC name of 2-phenyl-5-[4-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)phenyl]-1,3-benzothiazole (CID 130392854) is 2-phenyl-5-[4-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-phenyl-5-[4-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-phenyl-5-[4-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)phenyl]-1,3-benzothiazole is c1ccc(-c2nc3cc(-c4ccc(-c5nc6ccccc6c6nc7ccccn7c56)cc4)ccc3s2)cc1.

What is the InChIKey of 2-phenyl-5-[4-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)phenyl]-1,3-benzothiazole?

The InChIKey is GELQPOLIALQBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N4S/c1-2-8-23(9-3-1)33-35-27-20-24(17-18-28(27)38-33)21-13-15-22(16-14-21)30-32-31(25-10-4-5-11-26(25)34-30)36-29-12-6-7-19-37(29)32/h1-20H.

What are the key properties of 2-phenyl-5-[4-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)phenyl]-1,3-benzothiazole?

2-phenyl-5-[4-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)phenyl]-1,3-benzothiazole has a molecular weight of 504.62 g/mol, XLogP of 8.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-5-[4-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 130392854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).