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

C49H31N5O — CID 162775027

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

6-(4-phenylphenyl)-4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 162775027) has the molecular formula C49H31N5O and a molecular weight of 705.82 g/mol. Its IUPAC name is 6-(4-phenylphenyl)-4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 6-(4-phenylphenyl)-4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 162775027
• Molecular Formula: C49H31N5O
• Molecular Weight: 705.82 g/mol
• Exact Mass: 705.25
• IUPAC Name: 6-(4-phenylphenyl)-4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)c6oc7ncccc7c6n5)cc4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C49H31N5O/c1-4-11-32(12-5-1)34-18-22-36(23-19-34)42-31-43(52-47(51-42)39-15-8-3-9-16-39)37-24-28-40(29-25-37)48-53-44(46-45(54-48)41-17-10-30-50-49(41)55-46)38-26-20-35(21-27-38)33-13-6-2-7-14-33/h1-31H
• InChIKey: OBBCFKAVZNGTBI-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 77.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.82
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-(4-phenylphenyl)-4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 162775027) is 6-(4-phenylphenyl)-4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-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 6-(4-phenylphenyl)-4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 6-(4-phenylphenyl)-4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)c6oc7ncccc7c6n5)cc4)nc(-c4ccccc4)n3)cc2)cc1.

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

The InChIKey is OBBCFKAVZNGTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5O/c1-4-11-32(12-5-1)34-18-22-36(23-19-34)42-31-43(52-47(51-42)39-15-8-3-9-16-39)37-24-28-40(29-25-37)48-53-44(46-45(54-48)41-17-10-30-50-49(41)55-46)38-26-20-35(21-27-38)33-13-6-2-7-14-33/h1-31H.

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

6-(4-phenylphenyl)-4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 705.82 g/mol, XLogP of 12.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-phenylphenyl)-4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 162775027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).