N-[(Z)-1-[4-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]cyclohexyl]phenyl]-3-phenylprop-1-enyl]-1-phenylethanimine

C51H47N3 — CID 146384889

About N-[(Z)-1-[4-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]cyclohexyl]phenyl]-3-phenylprop-1-enyl]-1-phenylethanimine

N-[(Z)-1-[4-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]cyclohexyl]phenyl]-3-phenylprop-1-enyl]-1-phenylethanimine (PubChem CID 146384889) has the molecular formula C51H47N3 and a molecular weight of 701.96 g/mol. Its IUPAC name is N-[(Z)-1-[4-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]cyclohexyl]phenyl]-3-phenylprop-1-enyl]-1-phenylethanimine.

Molecular Properties

• Compound Name: N-[(Z)-1-[4-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]cyclohexyl]phenyl]-3-phenylprop-1-enyl]-1-phenylethanimine
• PubChem CID: 146384889
• Molecular Formula: C51H47N3
• Molecular Weight: 701.96 g/mol
• Exact Mass: 701.38
• IUPAC Name: N-[(Z)-1-[4-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]cyclohexyl]phenyl]-3-phenylprop-1-enyl]-1-phenylethanimine
• SMILES: C/C(=N\C(=C/Cc1ccccc1)c1ccc(C2(c3ccc(-c4cc(-c5ccccc5)nc(C5=CCCC=C5)n4)cc3)CCCCC2)cc1)c1ccccc1
• InChI: InChI=1S/C51H47N3/c1-38(40-19-9-3-10-20-40)52-47(34-25-39-17-7-2-8-18-39)42-26-30-45(31-27-42)51(35-15-6-16-36-51)46-32-28-43(29-33-46)49-37-48(41-21-11-4-12-22-41)53-50(54-49)44-23-13-5-14-24-44/h2-4,7-13,17-24,26-34,37H,5-6,14-16,25,35-36H2,1H3/b47-34-,52-38+
• InChIKey: YLYHTRQUPVNSSJ-FFSNZUFRSA-N
• XLogP: 12.89
• TPSA: 38.14 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.96
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]cyclohexyl]phenyl]-3-phenylprop-1-enyl]-1-phenylethanimine?

The IUPAC name of N-[(Z)-1-[4-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]cyclohexyl]phenyl]-3-phenylprop-1-enyl]-1-phenylethanimine (CID 146384889) is N-[(Z)-1-[4-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]cyclohexyl]phenyl]-3-phenylprop-1-enyl]-1-phenylethanimine.

What is the SMILES notation for N-[(Z)-1-[4-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]cyclohexyl]phenyl]-3-phenylprop-1-enyl]-1-phenylethanimine?

The canonical SMILES for N-[(Z)-1-[4-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]cyclohexyl]phenyl]-3-phenylprop-1-enyl]-1-phenylethanimine is C/C(=N\C(=C/Cc1ccccc1)c1ccc(C2(c3ccc(-c4cc(-c5ccccc5)nc(C5=CCCC=C5)n4)cc3)CCCCC2)cc1)c1ccccc1.

What is the InChIKey of N-[(Z)-1-[4-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]cyclohexyl]phenyl]-3-phenylprop-1-enyl]-1-phenylethanimine?

The InChIKey is YLYHTRQUPVNSSJ-FFSNZUFRSA-N. The full InChI is InChI=1S/C51H47N3/c1-38(40-19-9-3-10-20-40)52-47(34-25-39-17-7-2-8-18-39)42-26-30-45(31-27-42)51(35-15-6-16-36-51)46-32-28-43(29-33-46)49-37-48(41-21-11-4-12-22-41)53-50(54-49)44-23-13-5-14-24-44/h2-4,7-13,17-24,26-34,37H,5-6,14-16,25,35-36H2,1H3/b47-34-,52-38+.

What are the key properties of N-[(Z)-1-[4-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]cyclohexyl]phenyl]-3-phenylprop-1-enyl]-1-phenylethanimine?

N-[(Z)-1-[4-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]cyclohexyl]phenyl]-3-phenylprop-1-enyl]-1-phenylethanimine has a molecular weight of 701.96 g/mol, XLogP of 12.89, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[4-[1-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]cyclohexyl]phenyl]-3-phenylprop-1-enyl]-1-phenylethanimine is sourced from PubChem (CID 146384889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).