16-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-8-thia-6-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C54H34N4S — CID 153344895

About 16-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-8-thia-6-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

16-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-8-thia-6-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 153344895) has the molecular formula C54H34N4S and a molecular weight of 770.96 g/mol. Its IUPAC name is 16-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-8-thia-6-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 16-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-8-thia-6-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• PubChem CID: 153344895
• Molecular Formula: C54H34N4S
• Molecular Weight: 770.96 g/mol
• Exact Mass: 770.25
• IUPAC Name: 16-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-8-thia-6-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5cccc(-c6ccc7cccc8c7c6-c6cccnc6S8)c5)c4)n3)cc2)cc1
• InChI: InChI=1S/C54H34N4S/c1-3-11-35(12-4-1)37-22-26-40(27-23-37)51-56-52(41-28-24-38(25-29-41)36-13-5-2-6-14-36)58-53(57-51)45-19-8-17-43(34-45)42-16-7-18-44(33-42)46-31-30-39-15-9-21-48-49(39)50(46)47-20-10-32-55-54(47)59-48/h1-34H
• InChIKey: CEISQNCIKBCXHG-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.96
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 16-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-8-thia-6-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The IUPAC name of 16-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-8-thia-6-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 153344895) is 16-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-8-thia-6-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

What is the SMILES notation for 16-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-8-thia-6-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The canonical SMILES for 16-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-8-thia-6-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5cccc(-c6ccc7cccc8c7c6-c6cccnc6S8)c5)c4)n3)cc2)cc1.

What is the InChIKey of 16-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-8-thia-6-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The InChIKey is CEISQNCIKBCXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4S/c1-3-11-35(12-4-1)37-22-26-40(27-23-37)51-56-52(41-28-24-38(25-29-41)36-13-5-2-6-14-36)58-53(57-51)45-19-8-17-43(34-45)42-16-7-18-44(33-42)46-31-30-39-15-9-21-48-49(39)50(46)47-20-10-32-55-54(47)59-48/h1-34H.

What are the key properties of 16-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-8-thia-6-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

16-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-8-thia-6-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 770.96 g/mol, XLogP of 14.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-8-thia-6-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 153344895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).