3-[3-phenanthren-9-yl-5-[4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine

C63H37N5O — CID 176622458

About 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-phenanthren-9-yl-5-[4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 176622458) has the molecular formula C63H37N5O and a molecular weight of 880.02 g/mol. Its IUPAC name is 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 176622458
• Molecular Formula: C63H37N5O
• Molecular Weight: 880.02 g/mol
• Exact Mass: 879.30
• IUPAC Name: 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-c2ccc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6cc(-c7cnc8c9ccccc9c9ccccc9c8n7)cc(-c7cc8ccccc8c8ccccc78)c6)n5)c4c3c2)cc1
• InChI: InChI=1S/C63H37N5O/c1-3-16-38(17-4-1)40-30-31-56-54(35-40)58-52(28-15-29-57(58)69-56)63-67-61(39-18-5-2-6-19-39)66-62(68-63)44-33-42(53-36-41-20-7-8-21-45(41)46-22-9-10-25-49(46)53)32-43(34-44)55-37-64-59-50-26-13-11-23-47(50)48-24-12-14-27-51(48)60(59)65-55/h1-37H
• InChIKey: YADNJHSDBLSWNB-UHFFFAOYSA-N
• XLogP: 16.33
• TPSA: 77.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.02
LogP ≤ 5	16.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 176622458) is 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2ccc3oc4cccc(-c5nc(-c6ccccc6)nc(-c6cc(-c7cnc8c9ccccc9c9ccccc9c8n7)cc(-c7cc8ccccc8c8ccccc78)c6)n5)c4c3c2)cc1.

What is the InChIKey of 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is YADNJHSDBLSWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H37N5O/c1-3-16-38(17-4-1)40-30-31-56-54(35-40)58-52(28-15-29-57(58)69-56)63-67-61(39-18-5-2-6-19-39)66-62(68-63)44-33-42(53-36-41-20-7-8-21-45(41)46-22-9-10-25-49(46)53)32-43(34-44)55-37-64-59-50-26-13-11-23-47(50)48-24-12-14-27-51(48)60(59)65-55/h1-37H.

What are the key properties of 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

3-[3-phenanthren-9-yl-5-[4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 880.02 g/mol, XLogP of 16.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 176622458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).