6-[5-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-5-triphenylen-2-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine

C62H44N4 — CID 137208901

About 6-[5-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-5-triphenylen-2-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine

6-[5-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-5-triphenylen-2-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine (PubChem CID 137208901) has the molecular formula C62H44N4 and a molecular weight of 845.06 g/mol. Its IUPAC name is 6-[5-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-5-triphenylen-2-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine.

Molecular Properties

• Compound Name: 6-[5-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-5-triphenylen-2-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine
• PubChem CID: 137208901
• Molecular Formula: C62H44N4
• Molecular Weight: 845.06 g/mol
• Exact Mass: 844.36
• IUPAC Name: 6-[5-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-5-triphenylen-2-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine
• SMILES: C1=CC2=c3ccccc3=C(c3cccc4c(-c5cc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc(C6NC(c7ccccc7)=NC(c7ccccc7)N6)c5)cccc34)NC2C=C1
• InChI: InChI=1S/C62H44N4/c1-3-17-39(18-4-1)60-64-61(40-19-5-2-6-20-40)66-62(65-60)44-36-42(41-33-34-53-49-23-8-7-21-47(49)48-22-9-10-24-51(48)57(53)38-41)35-43(37-44)45-28-15-30-50-46(45)29-16-31-56(50)59-55-27-12-11-25-52(55)54-26-13-14-32-58(54)63-59/h1-38,58,60,62-63,65H,(H,64,66)
• InChIKey: QZEKNKKWPIHHPF-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 48.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.06
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	3
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 6-[5-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-5-triphenylen-2-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine?

The IUPAC name of 6-[5-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-5-triphenylen-2-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine (CID 137208901) is 6-[5-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-5-triphenylen-2-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine.

What is the SMILES notation for 6-[5-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-5-triphenylen-2-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine?

The canonical SMILES for 6-[5-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-5-triphenylen-2-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine is C1=CC2=c3ccccc3=C(c3cccc4c(-c5cc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc(C6NC(c7ccccc7)=NC(c7ccccc7)N6)c5)cccc34)NC2C=C1.

What is the InChIKey of 6-[5-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-5-triphenylen-2-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine?

The InChIKey is QZEKNKKWPIHHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44N4/c1-3-17-39(18-4-1)60-64-61(40-19-5-2-6-20-40)66-62(65-60)44-36-42(41-33-34-53-49-23-8-7-21-47(49)48-22-9-10-24-51(48)57(53)38-41)35-43(37-44)45-28-15-30-50-46(45)29-16-31-56(50)59-55-27-12-11-25-52(55)54-26-13-14-32-58(54)63-59/h1-38,58,60,62-63,65H,(H,64,66).

What are the key properties of 6-[5-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-5-triphenylen-2-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine?

6-[5-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-5-triphenylen-2-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine has a molecular weight of 845.06 g/mol, XLogP of 12.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-5-triphenylen-2-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine is sourced from PubChem (CID 137208901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).