1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate

C42H35N3O — CID 155470542

About 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate

1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate (PubChem CID 155470542) has the molecular formula C42H35N3O and a molecular weight of 597.76 g/mol. Its IUPAC name is 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate.

Molecular Properties

• Compound Name: 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate
• PubChem CID: 155470542
• Molecular Formula: C42H35N3O
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.28
• IUPAC Name: 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate
• SMILES: C/N=C(/OC(C)c1ccc2cc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(C4=CC=CCC4)n3)ccc2c1)c1ccccc1
• InChI: InChI=1S/C42H35N3O/c1-29(46-42(43-2)32-17-10-5-11-18-32)33-21-22-36-27-38(24-23-35(36)25-33)40-28-39(44-41(45-40)31-15-8-4-9-16-31)37-20-12-19-34(26-37)30-13-6-3-7-14-30/h3-8,10-15,17-29H,9,16H2,1-2H3/b43-42+
• InChIKey: PTQQRULMFNNYMI-HBSCQBRPSA-N
• XLogP: 10.52
• TPSA: 47.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate?

The IUPAC name of 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate (CID 155470542) is 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate.

What is the SMILES notation for 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate?

The canonical SMILES for 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate is C/N=C(/OC(C)c1ccc2cc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(C4=CC=CCC4)n3)ccc2c1)c1ccccc1.

What is the InChIKey of 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate?

The InChIKey is PTQQRULMFNNYMI-HBSCQBRPSA-N. The full InChI is InChI=1S/C42H35N3O/c1-29(46-42(43-2)32-17-10-5-11-18-32)33-21-22-36-27-38(24-23-35(36)25-33)40-28-39(44-41(45-40)31-15-8-4-9-16-31)37-20-12-19-34(26-37)30-13-6-3-7-14-30/h3-8,10-15,17-29H,9,16H2,1-2H3/b43-42+.

What are the key properties of 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate?

1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate has a molecular weight of 597.76 g/mol, XLogP of 10.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-cyclohexa-1,3-dien-1-yl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]ethyl N-methylbenzenecarboximidate is sourced from PubChem (CID 155470542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).