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

C55H47N5 — CID 177074062

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

1-N-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-N-(1-phenylnaphthalen-2-yl)-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine (PubChem CID 177074062) has the molecular formula C55H47N5 and a molecular weight of 778.02 g/mol. Its IUPAC name is 1-N-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-N-(1-phenylnaphthalen-2-yl)-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-N-(1-phenylnaphthalen-2-yl)-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine
• PubChem CID: 177074062
• Molecular Formula: C55H47N5
• Molecular Weight: 778.02 g/mol
• Exact Mass: 777.38
• IUPAC Name: 1-N-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-N-(1-phenylnaphthalen-2-yl)-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine
• SMILES: Cc1cc(C)c(N(c2cccc(N(c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3ccc4ccccc4c3-c3ccccc3)c2)c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C55H47N5/c1-36-31-38(3)51(39(4)32-36)60(52-40(5)33-37(2)34-41(52)6)47-27-18-26-46(35-47)59(49-30-29-42-19-16-17-28-48(42)50(49)43-20-10-7-11-21-43)55-57-53(44-22-12-8-13-23-44)56-54(58-55)45-24-14-9-15-25-45/h7-35H,1-6H3
• InChIKey: QEDQRZCMYDVYCI-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.02
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-N-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-N-(1-phenylnaphthalen-2-yl)-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine (CID 177074062) is 1-N-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-N-(1-phenylnaphthalen-2-yl)-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine.

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

The canonical SMILES for 1-N-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-N-(1-phenylnaphthalen-2-yl)-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine is Cc1cc(C)c(N(c2cccc(N(c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3ccc4ccccc4c3-c3ccccc3)c2)c2c(C)cc(C)cc2C)c(C)c1.

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

The InChIKey is QEDQRZCMYDVYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47N5/c1-36-31-38(3)51(39(4)32-36)60(52-40(5)33-37(2)34-41(52)6)47-27-18-26-46(35-47)59(49-30-29-42-19-16-17-28-48(42)50(49)43-20-10-7-11-21-43)55-57-53(44-22-12-8-13-23-44)56-54(58-55)45-24-14-9-15-25-45/h7-35H,1-6H3.

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

1-N-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-N-(1-phenylnaphthalen-2-yl)-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine has a molecular weight of 778.02 g/mol, XLogP of 14.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-N-(1-phenylnaphthalen-2-yl)-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 177074062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).