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

C63H37N5O — CID 176622471

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

3-[3-phenanthren-9-yl-5-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 176622471) 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-(9-phenyldibenzofuran-3-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-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 176622471
• Molecular Formula: C63H37N5O
• Molecular Weight: 880.02 g/mol
• Exact Mass: 879.30
• IUPAC Name: 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-c2nc(-c3cc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc(-c4cc5ccccc5c5ccccc45)c3)nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5)c34)n2)cc1
• InChI: InChI=1S/C63H37N5O/c1-3-16-38(17-4-1)46-28-15-29-56-58(46)53-31-30-41(36-57(53)69-56)62-66-61(39-18-5-2-6-19-39)67-63(68-62)44-33-42(54-35-40-20-7-8-21-45(40)47-22-9-10-25-50(47)54)32-43(34-44)55-37-64-59-51-26-13-11-23-48(51)49-24-12-14-27-52(49)60(59)65-55/h1-37H
• InChIKey: WBGDDTGDKHYKEX-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-(9-phenyldibenzofuran-3-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-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 176622471) is 3-[3-phenanthren-9-yl-5-[4-phenyl-6-(9-phenyldibenzofuran-3-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-(9-phenyldibenzofuran-3-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-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2nc(-c3cc(-c4cnc5c6ccccc6c6ccccc6c5n4)cc(-c4cc5ccccc5c5ccccc45)c3)nc(-c3ccc4c(c3)oc3cccc(-c5ccccc5)c34)n2)cc1.

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

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

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

3-[3-phenanthren-9-yl-5-[4-phenyl-6-(9-phenyldibenzofuran-3-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-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 176622471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).