3-[2,6-di(propan-2-yl)phenyl]imino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1-phenylbutan-1-one

C36H46N2O — CID 139257943

About 3-[2,6-di(propan-2-yl)phenyl]imino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1-phenylbutan-1-one

3-[2,6-di(propan-2-yl)phenyl]imino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1-phenylbutan-1-one (PubChem CID 139257943) has the molecular formula C36H46N2O and a molecular weight of 522.78 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]imino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1-phenylbutan-1-one.

Molecular Properties

• Compound Name: 3-[2,6-di(propan-2-yl)phenyl]imino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1-phenylbutan-1-one
• PubChem CID: 139257943
• Molecular Formula: C36H46N2O
• Molecular Weight: 522.78 g/mol
• Exact Mass: 522.36
• IUPAC Name: 3-[2,6-di(propan-2-yl)phenyl]imino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1-phenylbutan-1-one
• SMILES: C/C(=N\c1c(C(C)C)cccc1C(C)C)C(C(=O)c1ccccc1)/C(C)=N/c1c(C(C)C)cccc1C(C)C
• InChI: InChI=1S/C36H46N2O/c1-22(2)29-18-14-19-30(23(3)4)34(29)37-26(9)33(36(39)28-16-12-11-13-17-28)27(10)38-35-31(24(5)6)20-15-21-32(35)25(7)8/h11-25,33H,1-10H3/b37-26+,38-27+
• InChIKey: ZFYCMNJBXAKIAC-YFLNSSJQSA-N
• XLogP: 10.56
• TPSA: 41.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.78
LogP ≤ 5	10.56
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 3-[2,6-di(propan-2-yl)phenyl]imino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1-phenylbutan-1-one?

The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]imino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1-phenylbutan-1-one (CID 139257943) is 3-[2,6-di(propan-2-yl)phenyl]imino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1-phenylbutan-1-one.

What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]imino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1-phenylbutan-1-one?

The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]imino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1-phenylbutan-1-one is C/C(=N\c1c(C(C)C)cccc1C(C)C)C(C(=O)c1ccccc1)/C(C)=N/c1c(C(C)C)cccc1C(C)C.

What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]imino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1-phenylbutan-1-one?

The InChIKey is ZFYCMNJBXAKIAC-YFLNSSJQSA-N. The full InChI is InChI=1S/C36H46N2O/c1-22(2)29-18-14-19-30(23(3)4)34(29)37-26(9)33(36(39)28-16-12-11-13-17-28)27(10)38-35-31(24(5)6)20-15-21-32(35)25(7)8/h11-25,33H,1-10H3/b37-26+,38-27+.

What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]imino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1-phenylbutan-1-one?

3-[2,6-di(propan-2-yl)phenyl]imino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1-phenylbutan-1-one has a molecular weight of 522.78 g/mol, XLogP of 10.56, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-di(propan-2-yl)phenyl]imino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-1-phenylbutan-1-one is sourced from PubChem (CID 139257943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).