13-phenyl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene

C44H28N2S — CID 129128992

About 13-phenyl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene

13-phenyl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene (PubChem CID 129128992) has the molecular formula C44H28N2S and a molecular weight of 616.79 g/mol. Its IUPAC name is 13-phenyl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene.

Molecular Properties

• Compound Name: 13-phenyl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
• PubChem CID: 129128992
• Molecular Formula: C44H28N2S
• Molecular Weight: 616.79 g/mol
• Exact Mass: 616.20
• IUPAC Name: 13-phenyl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
• SMILES: c1ccc(-c2ccc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc6c5sc5cc7ccccc7cc56)c4)c3)cc2)cc1
• InChI: InChI=1S/C44H28N2S/c1-3-11-29(12-4-1)30-21-23-31(24-22-30)33-17-9-18-34(25-33)35-19-10-20-38(26-35)41-43-42(46-44(45-41)32-13-5-2-6-14-32)39-27-36-15-7-8-16-37(36)28-40(39)47-43/h1-28H
• InChIKey: UMZYJFGTRXWHIO-UHFFFAOYSA-N
• XLogP: 12.33
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.79
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 13-phenyl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

The IUPAC name of 13-phenyl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene (CID 129128992) is 13-phenyl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene.

What is the SMILES notation for 13-phenyl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

The canonical SMILES for 13-phenyl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene is c1ccc(-c2ccc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc6c5sc5cc7ccccc7cc56)c4)c3)cc2)cc1.

What is the InChIKey of 13-phenyl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

The InChIKey is UMZYJFGTRXWHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2S/c1-3-11-29(12-4-1)30-21-23-31(24-22-30)33-17-9-18-34(25-33)35-19-10-20-38(26-35)41-43-42(46-44(45-41)32-13-5-2-6-14-32)39-27-36-15-7-8-16-37(36)28-40(39)47-43/h1-28H.

What are the key properties of 13-phenyl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene?

13-phenyl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene has a molecular weight of 616.79 g/mol, XLogP of 12.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-phenyl-15-[3-[3-(4-phenylphenyl)phenyl]phenyl]-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene is sourced from PubChem (CID 129128992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).