N-[4-[2,6-di(propan-2-yl)phenyl]imino-3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pent-2-en-2-yl]-2-propan-2-ylaniline

C40H55N3 — CID 162409250

About N-[4-[2,6-di(propan-2-yl)phenyl]imino-3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pent-2-en-2-yl]-2-propan-2-ylaniline

N-[4-[2,6-di(propan-2-yl)phenyl]imino-3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pent-2-en-2-yl]-2-propan-2-ylaniline (PubChem CID 162409250) has the molecular formula C40H55N3 and a molecular weight of 577.90 g/mol. Its IUPAC name is N-[4-[2,6-di(propan-2-yl)phenyl]imino-3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pent-2-en-2-yl]-2-propan-2-ylaniline.

Molecular Properties

• Compound Name: N-[4-[2,6-di(propan-2-yl)phenyl]imino-3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pent-2-en-2-yl]-2-propan-2-ylaniline
• PubChem CID: 162409250
• Molecular Formula: C40H55N3
• Molecular Weight: 577.90 g/mol
• Exact Mass: 577.44
• IUPAC Name: N-[4-[2,6-di(propan-2-yl)phenyl]imino-3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pent-2-en-2-yl]-2-propan-2-ylaniline
• SMILES: CC(Nc1ccccc1C(C)C)=C(/C(C)=N/c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C
• InChI: InChI=1S/C40H55N3/c1-24(2)32-18-14-15-23-37(32)41-29(11)38(30(12)42-39-33(25(3)4)19-16-20-34(39)26(5)6)31(13)43-40-35(27(7)8)21-17-22-36(40)28(9)10/h14-28,41H,1-13H3/b42-30+,43-31+
• InChIKey: ORPAGCXNNIRBSR-ILJYWFEWSA-N
• XLogP: 12.57
• TPSA: 36.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.90
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	1
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-[4-[2,6-di(propan-2-yl)phenyl]imino-3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pent-2-en-2-yl]-2-propan-2-ylaniline?

The IUPAC name of N-[4-[2,6-di(propan-2-yl)phenyl]imino-3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pent-2-en-2-yl]-2-propan-2-ylaniline (CID 162409250) is N-[4-[2,6-di(propan-2-yl)phenyl]imino-3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pent-2-en-2-yl]-2-propan-2-ylaniline.

What is the SMILES notation for N-[4-[2,6-di(propan-2-yl)phenyl]imino-3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pent-2-en-2-yl]-2-propan-2-ylaniline?

The canonical SMILES for N-[4-[2,6-di(propan-2-yl)phenyl]imino-3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pent-2-en-2-yl]-2-propan-2-ylaniline is CC(Nc1ccccc1C(C)C)=C(/C(C)=N/c1c(C(C)C)cccc1C(C)C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.

What is the InChIKey of N-[4-[2,6-di(propan-2-yl)phenyl]imino-3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pent-2-en-2-yl]-2-propan-2-ylaniline?

The InChIKey is ORPAGCXNNIRBSR-ILJYWFEWSA-N. The full InChI is InChI=1S/C40H55N3/c1-24(2)32-18-14-15-23-37(32)41-29(11)38(30(12)42-39-33(25(3)4)19-16-20-34(39)26(5)6)31(13)43-40-35(27(7)8)21-17-22-36(40)28(9)10/h14-28,41H,1-13H3/b42-30+,43-31+.

What are the key properties of N-[4-[2,6-di(propan-2-yl)phenyl]imino-3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pent-2-en-2-yl]-2-propan-2-ylaniline?

N-[4-[2,6-di(propan-2-yl)phenyl]imino-3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pent-2-en-2-yl]-2-propan-2-ylaniline has a molecular weight of 577.90 g/mol, XLogP of 12.57, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2,6-di(propan-2-yl)phenyl]imino-3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pent-2-en-2-yl]-2-propan-2-ylaniline is sourced from PubChem (CID 162409250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).