(Z)-1-[4-[1-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-4-phenylbut-2-ene-1,4-diimine

C41H33N5 — CID 129099823

About (Z)-1-[4-[1-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-4-phenylbut-2-ene-1,4-diimine

(Z)-1-[4-[1-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-4-phenylbut-2-ene-1,4-diimine (PubChem CID 129099823) has the molecular formula C41H33N5 and a molecular weight of 595.75 g/mol. Its IUPAC name is (Z)-1-[4-[1-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-4-phenylbut-2-ene-1,4-diimine.

Molecular Properties

• Compound Name: (Z)-1-[4-[1-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-4-phenylbut-2-ene-1,4-diimine
• PubChem CID: 129099823
• Molecular Formula: C41H33N5
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.27
• IUPAC Name: (Z)-1-[4-[1-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-4-phenylbut-2-ene-1,4-diimine
• SMILES: [H]/N=C(/C=C\C(=N\[H])c1ccc(-c2ccc3ccccc3c2C2NC(c3ccccc3)=NC(c3ccccc3)N2)cc1)c1ccccc1
• InChI: InChI=1S/C41H33N5/c42-36(30-13-4-1-5-14-30)26-27-37(43)31-22-20-29(21-23-31)35-25-24-28-12-10-11-19-34(28)38(35)41-45-39(32-15-6-2-7-16-32)44-40(46-41)33-17-8-3-9-18-33/h1-27,39,41-43,45H,(H,44,46)/b27-26-,42-36-,43-37-
• InChIKey: SBENMPIBJTYSRM-SDRIUPMGSA-N
• XLogP: 8.84
• TPSA: 84.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[1-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-4-phenylbut-2-ene-1,4-diimine?

The IUPAC name of (Z)-1-[4-[1-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-4-phenylbut-2-ene-1,4-diimine (CID 129099823) is (Z)-1-[4-[1-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-4-phenylbut-2-ene-1,4-diimine.

What is the SMILES notation for (Z)-1-[4-[1-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-4-phenylbut-2-ene-1,4-diimine?

The canonical SMILES for (Z)-1-[4-[1-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-4-phenylbut-2-ene-1,4-diimine is [H]/N=C(/C=C\C(=N\[H])c1ccc(-c2ccc3ccccc3c2C2NC(c3ccccc3)=NC(c3ccccc3)N2)cc1)c1ccccc1.

What is the InChIKey of (Z)-1-[4-[1-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-4-phenylbut-2-ene-1,4-diimine?

The InChIKey is SBENMPIBJTYSRM-SDRIUPMGSA-N. The full InChI is InChI=1S/C41H33N5/c42-36(30-13-4-1-5-14-30)26-27-37(43)31-22-20-29(21-23-31)35-25-24-28-12-10-11-19-34(28)38(35)41-45-39(32-15-6-2-7-16-32)44-40(46-41)33-17-8-3-9-18-33/h1-27,39,41-43,45H,(H,44,46)/b27-26-,42-36-,43-37-.

What are the key properties of (Z)-1-[4-[1-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-4-phenylbut-2-ene-1,4-diimine?

(Z)-1-[4-[1-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-4-phenylbut-2-ene-1,4-diimine has a molecular weight of 595.75 g/mol, XLogP of 8.84, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[4-[1-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-4-phenylbut-2-ene-1,4-diimine is sourced from PubChem (CID 129099823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).