1-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]phenyl]-N-methyl-N'-[(E)-pent-3-en-2-yl]methanediamine

C48H45N5 — CID 130180884

About 1-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]phenyl]-N-methyl-N'-[(E)-pent-3-en-2-yl]methanediamine

1-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]phenyl]-N-methyl-N'-[(E)-pent-3-en-2-yl]methanediamine (PubChem CID 130180884) has the molecular formula C48H45N5 and a molecular weight of 691.92 g/mol. Its IUPAC name is 1-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]phenyl]-N-methyl-N'-[(E)-pent-3-en-2-yl]methanediamine.

Molecular Properties

• Compound Name: 1-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]phenyl]-N-methyl-N'-[(E)-pent-3-en-2-yl]methanediamine
• PubChem CID: 130180884
• Molecular Formula: C48H45N5
• Molecular Weight: 691.92 g/mol
• Exact Mass: 691.37
• IUPAC Name: 1-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]phenyl]-N-methyl-N'-[(E)-pent-3-en-2-yl]methanediamine
• SMILES: C/C=C/C(C)NC(NC)c1ccc(C2NC(c3ccc(-c4cccc5ccccc45)cc3)=NC(c3ccc(-c4cccc5ccccc45)cc3)N2)cc1
• InChI: InChI=1S/C48H45N5/c1-4-11-32(2)50-45(49-3)37-28-30-40(31-29-37)48-52-46(38-24-20-35(21-25-38)43-18-9-14-33-12-5-7-16-41(33)43)51-47(53-48)39-26-22-36(23-27-39)44-19-10-15-34-13-6-8-17-42(34)44/h4-32,45-46,48-50,52H,1-3H3,(H,51,53)/b11-4+
• InChIKey: IQQNWOTUWSFQMS-NYYWCZLTSA-N
• XLogP: 10.44
• TPSA: 60.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.92
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]phenyl]-N-methyl-N'-[(E)-pent-3-en-2-yl]methanediamine?

The IUPAC name of 1-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]phenyl]-N-methyl-N'-[(E)-pent-3-en-2-yl]methanediamine (CID 130180884) is 1-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]phenyl]-N-methyl-N'-[(E)-pent-3-en-2-yl]methanediamine.

What is the SMILES notation for 1-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]phenyl]-N-methyl-N'-[(E)-pent-3-en-2-yl]methanediamine?

The canonical SMILES for 1-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]phenyl]-N-methyl-N'-[(E)-pent-3-en-2-yl]methanediamine is C/C=C/C(C)NC(NC)c1ccc(C2NC(c3ccc(-c4cccc5ccccc45)cc3)=NC(c3ccc(-c4cccc5ccccc45)cc3)N2)cc1.

What is the InChIKey of 1-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]phenyl]-N-methyl-N'-[(E)-pent-3-en-2-yl]methanediamine?

The InChIKey is IQQNWOTUWSFQMS-NYYWCZLTSA-N. The full InChI is InChI=1S/C48H45N5/c1-4-11-32(2)50-45(49-3)37-28-30-40(31-29-37)48-52-46(38-24-20-35(21-25-38)43-18-9-14-33-12-5-7-16-41(33)43)51-47(53-48)39-26-22-36(23-27-39)44-19-10-15-34-13-6-8-17-42(34)44/h4-32,45-46,48-50,52H,1-3H3,(H,51,53)/b11-4+.

What are the key properties of 1-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]phenyl]-N-methyl-N'-[(E)-pent-3-en-2-yl]methanediamine?

1-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]phenyl]-N-methyl-N'-[(E)-pent-3-en-2-yl]methanediamine has a molecular weight of 691.92 g/mol, XLogP of 10.44, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]phenyl]-N-methyl-N'-[(E)-pent-3-en-2-yl]methanediamine is sourced from PubChem (CID 130180884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).