4-naphthalen-2-yl-6-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C53H33N5S — CID 162775091

About 4-naphthalen-2-yl-6-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4-naphthalen-2-yl-6-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 162775091) has the molecular formula C53H33N5S and a molecular weight of 771.95 g/mol. Its IUPAC name is 4-naphthalen-2-yl-6-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 4-naphthalen-2-yl-6-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 162775091
• Molecular Formula: C53H33N5S
• Molecular Weight: 771.95 g/mol
• Exact Mass: 771.25
• IUPAC Name: 4-naphthalen-2-yl-6-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccc(-c5cnc6sc7c(-c8ccccc8)nc(-c8ccc9ccccc9c8)nc7c6c5)cc4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C53H33N5S/c1-4-12-34(13-5-1)36-20-25-38(26-21-36)46-32-47(56-51(55-46)41-17-8-3-9-18-41)39-27-22-37(23-28-39)44-31-45-49-50(59-53(45)54-33-44)48(40-15-6-2-7-16-40)57-52(58-49)43-29-24-35-14-10-11-19-42(35)30-43/h1-33H
• InChIKey: GXZOPYNEATVNCS-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 64.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.95
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-6-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 4-naphthalen-2-yl-6-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 162775091) is 4-naphthalen-2-yl-6-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 4-naphthalen-2-yl-6-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 4-naphthalen-2-yl-6-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5cnc6sc7c(-c8ccccc8)nc(-c8ccc9ccccc9c8)nc7c6c5)cc4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 4-naphthalen-2-yl-6-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is GXZOPYNEATVNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N5S/c1-4-12-34(13-5-1)36-20-25-38(26-21-36)46-32-47(56-51(55-46)41-17-8-3-9-18-41)39-27-22-37(23-28-39)44-31-45-49-50(59-53(45)54-33-44)48(40-15-6-2-7-16-40)57-52(58-49)43-29-24-35-14-10-11-19-42(35)30-43/h1-33H.

What are the key properties of 4-naphthalen-2-yl-6-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

4-naphthalen-2-yl-6-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 771.95 g/mol, XLogP of 13.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-naphthalen-2-yl-6-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 162775091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).