2-[4-[4-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-3-iodoiminoprop-1-en-1-amine

C40H32IN5 — CID 163832368

About 2-[4-[4-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-3-iodoiminoprop-1-en-1-amine

2-[4-[4-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-3-iodoiminoprop-1-en-1-amine (PubChem CID 163832368) has the molecular formula C40H32IN5 and a molecular weight of 709.64 g/mol. Its IUPAC name is 2-[4-[4-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-3-iodoiminoprop-1-en-1-amine.

Molecular Properties

• Compound Name: 2-[4-[4-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-3-iodoiminoprop-1-en-1-amine
• PubChem CID: 163832368
• Molecular Formula: C40H32IN5
• Molecular Weight: 709.64 g/mol
• Exact Mass: 709.17
• IUPAC Name: 2-[4-[4-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-3-iodoiminoprop-1-en-1-amine
• SMILES: NC=C(C=NI)c1ccc(-c2ccc(-c3ccc(C4NC(c5ccccc5)=NC(c5ccccc5)N4)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C40H32IN5/c41-43-26-33(25-42)27-15-17-28(18-16-27)34-23-24-35(37-14-8-7-13-36(34)37)29-19-21-32(22-20-29)40-45-38(30-9-3-1-4-10-30)44-39(46-40)31-11-5-2-6-12-31/h1-26,38,40,45H,42H2,(H,44,46)
• InChIKey: ULKIXJJZYROIJY-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 74.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.64
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-3-iodoiminoprop-1-en-1-amine?

The IUPAC name of 2-[4-[4-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-3-iodoiminoprop-1-en-1-amine (CID 163832368) is 2-[4-[4-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-3-iodoiminoprop-1-en-1-amine.

What is the SMILES notation for 2-[4-[4-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-3-iodoiminoprop-1-en-1-amine?

The canonical SMILES for 2-[4-[4-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-3-iodoiminoprop-1-en-1-amine is NC=C(C=NI)c1ccc(-c2ccc(-c3ccc(C4NC(c5ccccc5)=NC(c5ccccc5)N4)cc3)c3ccccc23)cc1.

What is the InChIKey of 2-[4-[4-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-3-iodoiminoprop-1-en-1-amine?

The InChIKey is ULKIXJJZYROIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32IN5/c41-43-26-33(25-42)27-15-17-28(18-16-27)34-23-24-35(37-14-8-7-13-36(34)37)29-19-21-32(22-20-29)40-45-38(30-9-3-1-4-10-30)44-39(46-40)31-11-5-2-6-12-31/h1-26,38,40,45H,42H2,(H,44,46).

What are the key properties of 2-[4-[4-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-3-iodoiminoprop-1-en-1-amine?

2-[4-[4-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-3-iodoiminoprop-1-en-1-amine has a molecular weight of 709.64 g/mol, XLogP of 9.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-3-iodoiminoprop-1-en-1-amine is sourced from PubChem (CID 163832368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).