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

C59H49N5 — CID 177073651

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

1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-(3-phenylnaphthalen-2-yl)-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine (PubChem CID 177073651) has the molecular formula C59H49N5 and a molecular weight of 828.08 g/mol. Its IUPAC name is 1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-(3-phenylnaphthalen-2-yl)-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-(3-phenylnaphthalen-2-yl)-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
• PubChem CID: 177073651
• Molecular Formula: C59H49N5
• Molecular Weight: 828.08 g/mol
• Exact Mass: 827.40
• IUPAC Name: 1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-(3-phenylnaphthalen-2-yl)-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
• SMILES: Cc1cc(C)c(N(c2ccc(N(c3nc(-c4ccccc4)nc(-c4ccc5ccccc5c4)n3)c3cc4ccccc4cc3-c3ccccc3)cc2)c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C59H49N5/c1-38-31-40(3)55(41(4)32-38)64(56-42(5)33-39(2)34-43(56)6)52-29-27-51(28-30-52)63(54-37-49-24-16-15-23-48(49)36-53(54)45-18-9-7-10-19-45)59-61-57(46-20-11-8-12-21-46)60-58(62-59)50-26-25-44-17-13-14-22-47(44)35-50/h7-37H,1-6H3
• InChIKey: WHPJYKBUGAUZNV-UHFFFAOYSA-N
• XLogP: 15.97
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.08
LogP ≤ 5	15.97
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-(3-phenylnaphthalen-2-yl)-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine?

The IUPAC name of 1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-(3-phenylnaphthalen-2-yl)-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine (CID 177073651) is 1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-(3-phenylnaphthalen-2-yl)-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine.

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

The canonical SMILES for 1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-(3-phenylnaphthalen-2-yl)-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine is Cc1cc(C)c(N(c2ccc(N(c3nc(-c4ccccc4)nc(-c4ccc5ccccc5c4)n3)c3cc4ccccc4cc3-c3ccccc3)cc2)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-(3-phenylnaphthalen-2-yl)-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine?

The InChIKey is WHPJYKBUGAUZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H49N5/c1-38-31-40(3)55(41(4)32-38)64(56-42(5)33-39(2)34-43(56)6)52-29-27-51(28-30-52)63(54-37-49-24-16-15-23-48(49)36-53(54)45-18-9-7-10-19-45)59-61-57(46-20-11-8-12-21-46)60-58(62-59)50-26-25-44-17-13-14-22-47(44)35-50/h7-37H,1-6H3.

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

1-N-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-(3-phenylnaphthalen-2-yl)-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine has a molecular weight of 828.08 g/mol, XLogP of 15.97, 9 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-(3-phenylnaphthalen-2-yl)-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 177073651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).