6-[6-[3-(4-tert-butylphenyl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine

C54H46N4 — CID 129201266

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

6-[6-[3-(4-tert-butylphenyl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine (PubChem CID 129201266) has the molecular formula C54H46N4 and a molecular weight of 750.99 g/mol. Its IUPAC name is 6-[6-[3-(4-tert-butylphenyl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine.

Molecular Properties

• Compound Name: 6-[6-[3-(4-tert-butylphenyl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine
• PubChem CID: 129201266
• Molecular Formula: C54H46N4
• Molecular Weight: 750.99 g/mol
• Exact Mass: 750.37
• IUPAC Name: 6-[6-[3-(4-tert-butylphenyl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine
• SMILES: CC(C)(C)c1ccc(-c2cc(-c3ccc4c(C5=c6ccccc6=C6C=CC=CC6N5)cccc4c3)cc(C3N=C(c4ccccc4)NC(c4ccccc4)N3)c2)cc1
• InChI: InChI=1S/C54H46N4/c1-54(2,3)43-28-25-35(26-29-43)40-32-41(34-42(33-40)53-57-51(36-15-6-4-7-16-36)56-52(58-53)37-17-8-5-9-18-37)38-27-30-44-39(31-38)19-14-23-47(44)50-48-22-11-10-20-45(48)46-21-12-13-24-49(46)55-50/h4-34,49,51,53,55,57H,1-3H3,(H,56,58)
• InChIKey: RQFHMOQCCMWZHP-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 48.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.99
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[6-[3-(4-tert-butylphenyl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine?

The IUPAC name of 6-[6-[3-(4-tert-butylphenyl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine (CID 129201266) is 6-[6-[3-(4-tert-butylphenyl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine.

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

The canonical SMILES for 6-[6-[3-(4-tert-butylphenyl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine is CC(C)(C)c1ccc(-c2cc(-c3ccc4c(C5=c6ccccc6=C6C=CC=CC6N5)cccc4c3)cc(C3N=C(c4ccccc4)NC(c4ccccc4)N3)c2)cc1.

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

The InChIKey is RQFHMOQCCMWZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N4/c1-54(2,3)43-28-25-35(26-29-43)40-32-41(34-42(33-40)53-57-51(36-15-6-4-7-16-36)56-52(58-53)37-17-8-5-9-18-37)38-27-30-44-39(31-38)19-14-23-47(44)50-48-22-11-10-20-45(48)46-21-12-13-24-49(46)55-50/h4-34,49,51,53,55,57H,1-3H3,(H,56,58).

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

6-[6-[3-(4-tert-butylphenyl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine has a molecular weight of 750.99 g/mol, XLogP of 10.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[3-(4-tert-butylphenyl)-5-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]-4a,5-dihydrophenanthridine is sourced from PubChem (CID 129201266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).