3-[3-[3-[3-(4b,8a-dihydrophenanthro[9,10-b]pyrazin-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

C50H32N4 — CID 123198771

About 3-[3-[3-[3-(4b,8a-dihydrophenanthro[9,10-b]pyrazin-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine

3-[3-[3-[3-(4b,8a-dihydrophenanthro[9,10-b]pyrazin-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 123198771) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 3-[3-[3-[3-(4b,8a-dihydrophenanthro[9,10-b]pyrazin-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[3-[3-(4b,8a-dihydrophenanthro[9,10-b]pyrazin-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 123198771
• Molecular Formula: C50H32N4
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.26
• IUPAC Name: 3-[3-[3-[3-(4b,8a-dihydrophenanthro[9,10-b]pyrazin-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: C1=CC2c3ccccc3-c3ncc(-c4cccc(-c5cccc(-c6cccc(-c7cnc8c9ccccc9c9ccccc9c8n7)c6)c5)c4)nc3C2C=C1
• InChI: InChI=1S/C50H32N4/c1-5-22-41-37(18-1)39-20-3-7-24-43(39)49-47(41)51-29-45(53-49)35-16-10-14-33(27-35)31-12-9-13-32(26-31)34-15-11-17-36(28-34)46-30-52-48-42-23-6-2-19-38(42)40-21-4-8-25-44(40)50(48)54-46/h1-30,39,43H
• InChIKey: HQWQGTAXFUPUGM-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[3-[3-(4b,8a-dihydrophenanthro[9,10-b]pyrazin-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[3-[3-(4b,8a-dihydrophenanthro[9,10-b]pyrazin-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine (CID 123198771) is 3-[3-[3-[3-(4b,8a-dihydrophenanthro[9,10-b]pyrazin-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[3-[3-(4b,8a-dihydrophenanthro[9,10-b]pyrazin-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[3-[3-(4b,8a-dihydrophenanthro[9,10-b]pyrazin-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is C1=CC2c3ccccc3-c3ncc(-c4cccc(-c5cccc(-c6cccc(-c7cnc8c9ccccc9c9ccccc9c8n7)c6)c5)c4)nc3C2C=C1.

What is the InChIKey of 3-[3-[3-[3-(4b,8a-dihydrophenanthro[9,10-b]pyrazin-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is HQWQGTAXFUPUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4/c1-5-22-41-37(18-1)39-20-3-7-24-43(39)49-47(41)51-29-45(53-49)35-16-10-14-33(27-35)31-12-9-13-32(26-31)34-15-11-17-36(28-34)46-30-52-48-42-23-6-2-19-38(42)40-21-4-8-25-44(40)50(48)54-46/h1-30,39,43H.

What are the key properties of 3-[3-[3-[3-(4b,8a-dihydrophenanthro[9,10-b]pyrazin-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine?

3-[3-[3-[3-(4b,8a-dihydrophenanthro[9,10-b]pyrazin-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 688.83 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[3-(4b,8a-dihydrophenanthro[9,10-b]pyrazin-3-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 123198771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).