6-[5-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-phenanthren-9-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine

C58H42N4 — CID 129201260

About 6-[5-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-phenanthren-9-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine

6-[5-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-phenanthren-9-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine (PubChem CID 129201260) has the molecular formula C58H42N4 and a molecular weight of 795.00 g/mol. Its IUPAC name is 6-[5-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-phenanthren-9-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine.

Molecular Properties

• Compound Name: 6-[5-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-phenanthren-9-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine
• PubChem CID: 129201260
• Molecular Formula: C58H42N4
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.34
• IUPAC Name: 6-[5-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-phenanthren-9-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine
• SMILES: C1=CC2=c3ccccc3=C(c3cccc4c(-c5cc(-c6cc7ccccc7c7ccccc67)cc(C6N=C(c7ccccc7)NC(c7ccccc7)N6)c5)cccc34)NC2C=C1
• InChI: InChI=1S/C58H42N4/c1-3-17-37(18-4-1)56-60-57(38-19-5-2-6-20-38)62-58(61-56)42-34-40(33-41(35-42)53-36-39-21-7-8-22-43(39)45-23-9-10-24-48(45)53)44-28-15-30-47-46(44)29-16-31-52(47)55-51-27-12-11-25-49(51)50-26-13-14-32-54(50)59-55/h1-36,54,56,58-59,61H,(H,60,62)
• InChIKey: ACDPOQPHNCRTRV-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 48.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.00
LogP ≤ 5	11.22
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-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-phenanthren-9-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine?

The IUPAC name of 6-[5-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-phenanthren-9-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine (CID 129201260) is 6-[5-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-phenanthren-9-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine.

What is the SMILES notation for 6-[5-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-phenanthren-9-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine?

The canonical SMILES for 6-[5-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-phenanthren-9-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine is C1=CC2=c3ccccc3=C(c3cccc4c(-c5cc(-c6cc7ccccc7c7ccccc67)cc(C6N=C(c7ccccc7)NC(c7ccccc7)N6)c5)cccc34)NC2C=C1.

What is the InChIKey of 6-[5-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-phenanthren-9-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine?

The InChIKey is ACDPOQPHNCRTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N4/c1-3-17-37(18-4-1)56-60-57(38-19-5-2-6-20-38)62-58(61-56)42-34-40(33-41(35-42)53-36-39-21-7-8-22-43(39)45-23-9-10-24-48(45)53)44-28-15-30-47-46(44)29-16-31-52(47)55-51-27-12-11-25-49(51)50-26-13-14-32-54(50)59-55/h1-36,54,56,58-59,61H,(H,60,62).

What are the key properties of 6-[5-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-phenanthren-9-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine?

6-[5-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-phenanthren-9-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine has a molecular weight of 795.00 g/mol, XLogP of 11.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-5-phenanthren-9-ylphenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine is sourced from PubChem (CID 129201260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).