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

C50H30N6S — CID 162775070

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

4-anthracen-2-yl-12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 162775070) has the molecular formula C50H30N6S and a molecular weight of 746.90 g/mol. Its IUPAC name is 4-anthracen-2-yl-12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-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-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
• PubChem CID: 162775070
• Molecular Formula: C50H30N6S
• Molecular Weight: 746.90 g/mol
• Exact Mass: 746.23
• IUPAC Name: 4-anthracen-2-yl-12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cnc6sc7cnc(-c8ccc9cc%10ccccc%10cc9c8)nc7c6c5)cc4)n3)cc2)cc1
• InChI: InChI=1S/C50H30N6S/c1-3-9-31(10-4-1)32-15-19-35(20-16-32)48-54-47(34-11-5-2-6-12-34)55-49(56-48)36-21-17-33(18-22-36)42-28-43-45-44(57-50(43)52-29-42)30-51-46(53-45)40-24-23-39-25-37-13-7-8-14-38(37)26-41(39)27-40/h1-30H
• InChIKey: XWBCEIDMCDYVBF-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 77.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.90
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-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-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 162775070) is 4-anthracen-2-yl-12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-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-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-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-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cnc6sc7cnc(-c8ccc9cc%10ccccc%10cc9c8)nc7c6c5)cc4)n3)cc2)cc1.

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

The InChIKey is XWBCEIDMCDYVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N6S/c1-3-9-31(10-4-1)32-15-19-35(20-16-32)48-54-47(34-11-5-2-6-12-34)55-49(56-48)36-21-17-33(18-22-36)42-28-43-45-44(57-50(43)52-29-42)30-51-46(53-45)40-24-23-39-25-37-13-7-8-14-38(37)26-41(39)27-40/h1-30H.

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

4-anthracen-2-yl-12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 746.90 g/mol, XLogP of 12.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-anthracen-2-yl-12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 162775070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).