1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-phenyl-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine

C49H43N5 — CID 177074144

About 1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-phenyl-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine

1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-phenyl-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine (PubChem CID 177074144) has the molecular formula C49H43N5 and a molecular weight of 701.92 g/mol. Its IUPAC name is 1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-phenyl-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-phenyl-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine
• PubChem CID: 177074144
• Molecular Formula: C49H43N5
• Molecular Weight: 701.92 g/mol
• Exact Mass: 701.35
• IUPAC Name: 1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-phenyl-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine
• SMILES: Cc1cc(C)c(N(c2cccc(N(c3ccccc3)c3nc(-c4ccccc4)nc(-c4ccc5ccccc5c4)n3)c2)c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C49H43N5/c1-32-26-34(3)45(35(4)27-32)54(46-36(5)28-33(2)29-37(46)6)44-23-15-22-43(31-44)53(42-20-11-8-12-21-42)49-51-47(39-17-9-7-10-18-39)50-48(52-49)41-25-24-38-16-13-14-19-40(38)30-41/h7-31H,1-6H3
• InChIKey: XFKXYFURCZAGET-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.92
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-phenyl-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine?

The IUPAC name of 1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-phenyl-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine (CID 177074144) is 1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-phenyl-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine.

What is the SMILES notation for 1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-phenyl-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine?

The canonical SMILES for 1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-phenyl-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine is Cc1cc(C)c(N(c2cccc(N(c3ccccc3)c3nc(-c4ccccc4)nc(-c4ccc5ccccc5c4)n3)c2)c2c(C)cc(C)cc2C)c(C)c1.

What is the InChIKey of 1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-phenyl-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine?

The InChIKey is XFKXYFURCZAGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43N5/c1-32-26-34(3)45(35(4)27-32)54(46-36(5)28-33(2)29-37(46)6)44-23-15-22-43(31-44)53(42-20-11-8-12-21-42)49-51-47(39-17-9-7-10-18-39)50-48(52-49)41-25-24-38-16-13-14-19-40(38)30-41/h7-31H,1-6H3.

What are the key properties of 1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-phenyl-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine?

1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-phenyl-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine has a molecular weight of 701.92 g/mol, XLogP of 13.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-phenyl-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 177074144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).