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

C51H31N5O — CID 162774744

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

4-anthracen-2-yl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 162774744) has the molecular formula C51H31N5O and a molecular weight of 729.84 g/mol. Its IUPAC name is 4-anthracen-2-yl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

• Compound Name: 4-anthracen-2-yl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
• PubChem CID: 162774744
• Molecular Formula: C51H31N5O
• Molecular Weight: 729.84 g/mol
• Exact Mass: 729.25
• IUPAC Name: 4-anthracen-2-yl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccc(-c5cnc6oc7cnc(-c8ccc9cc%10ccccc%10cc9c8)nc7c6c5)cc4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C51H31N5O/c1-3-9-32(10-4-1)33-15-19-35(20-16-33)45-29-46(55-50(54-45)37-11-5-2-6-12-37)36-21-17-34(18-22-36)43-28-44-48-47(57-51(44)53-30-43)31-52-49(56-48)41-24-23-40-25-38-13-7-8-14-39(38)26-42(40)27-41/h1-31H
• InChIKey: BORKJLVXJPRLLY-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 77.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.84
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-anthracen-2-yl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 162774744) is 4-anthracen-2-yl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

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

The canonical SMILES for 4-anthracen-2-yl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5cnc6oc7cnc(-c8ccc9cc%10ccccc%10cc9c8)nc7c6c5)cc4)nc(-c4ccccc4)n3)cc2)cc1.

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

The InChIKey is BORKJLVXJPRLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5O/c1-3-9-32(10-4-1)33-15-19-35(20-16-33)45-29-46(55-50(54-45)37-11-5-2-6-12-37)36-21-17-34(18-22-36)43-28-44-48-47(57-51(44)53-30-43)31-52-49(56-48)41-24-23-40-25-38-13-7-8-14-39(38)26-42(40)27-41/h1-31H.

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

4-anthracen-2-yl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 729.84 g/mol, XLogP of 12.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-anthracen-2-yl-12-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 162774744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).