3-[3-(3-naphtho[2,1-b][1]benzofuran-6-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;(3Z)-penta-1,3-diene

C49H34N2O — CID 144619378

About 3-[3-(3-naphtho[2,1-b][1]benzofuran-6-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;(3Z)-penta-1,3-diene

3-[3-(3-naphtho[2,1-b][1]benzofuran-6-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;(3Z)-penta-1,3-diene (PubChem CID 144619378) has the molecular formula C49H34N2O and a molecular weight of 666.82 g/mol. Its IUPAC name is 3-[3-(3-naphtho[2,1-b][1]benzofuran-6-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;(3Z)-penta-1,3-diene.

Molecular Properties

• Compound Name: 3-[3-(3-naphtho[2,1-b][1]benzofuran-6-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;(3Z)-penta-1,3-diene
• PubChem CID: 144619378
• Molecular Formula: C49H34N2O
• Molecular Weight: 666.82 g/mol
• Exact Mass: 666.27
• IUPAC Name: 3-[3-(3-naphtho[2,1-b][1]benzofuran-6-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;(3Z)-penta-1,3-diene
• SMILES: C=C/C=C\C.c1cc(-c2cccc(-c3cc4ccccc4c4c3oc3ccccc34)c2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1
• InChI: InChI=1S/C44H26N2O.C5H8/c1-2-16-32-30(11-1)25-38(44-41(32)37-21-7-8-22-40(37)47-44)29-14-9-12-27(23-29)28-13-10-15-31(24-28)39-26-45-42-35-19-5-3-17-33(35)34-18-4-6-20-36(34)43(42)46-39;1-3-5-4-2/h1-26H;3-5H,1H2,2H3/b;5-4-
• InChIKey: VQNRMJHHVSEWPP-GUHKXDMSSA-N
• XLogP: 13.74
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.82
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-naphtho[2,1-b][1]benzofuran-6-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;(3Z)-penta-1,3-diene?

The IUPAC name of 3-[3-(3-naphtho[2,1-b][1]benzofuran-6-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;(3Z)-penta-1,3-diene (CID 144619378) is 3-[3-(3-naphtho[2,1-b][1]benzofuran-6-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;(3Z)-penta-1,3-diene.

What is the SMILES notation for 3-[3-(3-naphtho[2,1-b][1]benzofuran-6-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;(3Z)-penta-1,3-diene?

The canonical SMILES for 3-[3-(3-naphtho[2,1-b][1]benzofuran-6-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;(3Z)-penta-1,3-diene is C=C/C=C\C.c1cc(-c2cccc(-c3cc4ccccc4c4c3oc3ccccc34)c2)cc(-c2cnc3c4ccccc4c4ccccc4c3n2)c1.

What is the InChIKey of 3-[3-(3-naphtho[2,1-b][1]benzofuran-6-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;(3Z)-penta-1,3-diene?

The InChIKey is VQNRMJHHVSEWPP-GUHKXDMSSA-N. The full InChI is InChI=1S/C44H26N2O.C5H8/c1-2-16-32-30(11-1)25-38(44-41(32)37-21-7-8-22-40(37)47-44)29-14-9-12-27(23-29)28-13-10-15-31(24-28)39-26-45-42-35-19-5-3-17-33(35)34-18-4-6-20-36(34)43(42)46-39;1-3-5-4-2/h1-26H;3-5H,1H2,2H3/b;5-4-.

What are the key properties of 3-[3-(3-naphtho[2,1-b][1]benzofuran-6-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;(3Z)-penta-1,3-diene?

3-[3-(3-naphtho[2,1-b][1]benzofuran-6-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;(3Z)-penta-1,3-diene has a molecular weight of 666.82 g/mol, XLogP of 13.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-naphtho[2,1-b][1]benzofuran-6-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;(3Z)-penta-1,3-diene is sourced from PubChem (CID 144619378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).