3-[4-[4-(4b,8a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline

C46H30N4 — CID 129301230

About 3-[4-[4-(4b,8a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline

3-[4-[4-(4b,8a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline (PubChem CID 129301230) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 3-[4-[4-(4b,8a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline.

Molecular Properties

• Compound Name: 3-[4-[4-(4b,8a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline
• PubChem CID: 129301230
• Molecular Formula: C46H30N4
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.25
• IUPAC Name: 3-[4-[4-(4b,8a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline
• SMILES: C1=CC2C(c3nc(-c4ccc(-c5cnc6ccccc6c5)cc4)nc(-c4cc5ccccc5c5ccccc45)n3)=Cc3ccccc3C2C=C1
• InChI: InChI=1S/C46H30N4/c1-4-14-35-31(11-1)26-41(39-18-8-6-16-37(35)39)45-48-44(30-23-21-29(22-24-30)34-25-33-13-3-10-20-43(33)47-28-34)49-46(50-45)42-27-32-12-2-5-15-36(32)38-17-7-9-19-40(38)42/h1-28,37,39H
• InChIKey: TYDMZSKBRKSLJP-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	11.11
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-[4-[4-(4b,8a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline?

The IUPAC name of 3-[4-[4-(4b,8a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline (CID 129301230) is 3-[4-[4-(4b,8a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline.

What is the SMILES notation for 3-[4-[4-(4b,8a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline?

The canonical SMILES for 3-[4-[4-(4b,8a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline is C1=CC2C(c3nc(-c4ccc(-c5cnc6ccccc6c5)cc4)nc(-c4cc5ccccc5c5ccccc45)n3)=Cc3ccccc3C2C=C1.

What is the InChIKey of 3-[4-[4-(4b,8a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline?

The InChIKey is TYDMZSKBRKSLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/c1-4-14-35-31(11-1)26-41(39-18-8-6-16-37(35)39)45-48-44(30-23-21-29(22-24-30)34-25-33-13-3-10-20-43(33)47-28-34)49-46(50-45)42-27-32-12-2-5-15-36(32)38-17-7-9-19-40(38)42/h1-28,37,39H.

What are the key properties of 3-[4-[4-(4b,8a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline?

3-[4-[4-(4b,8a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline has a molecular weight of 638.77 g/mol, XLogP of 11.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4b,8a-dihydrophenanthren-9-yl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]quinoline is sourced from PubChem (CID 129301230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).