N-[1-[3-benzyl-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-3H-pyridin-6-ylidene]ethyl]-2,6-di(propan-2-yl)aniline

C40H51N3 — CID 177438658

About N-[1-[3-benzyl-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-3H-pyridin-6-ylidene]ethyl]-2,6-di(propan-2-yl)aniline

N-[1-[3-benzyl-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-3H-pyridin-6-ylidene]ethyl]-2,6-di(propan-2-yl)aniline (PubChem CID 177438658) has the molecular formula C40H51N3 and a molecular weight of 573.87 g/mol. Its IUPAC name is N-[1-[3-benzyl-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-3H-pyridin-6-ylidene]ethyl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

• Compound Name: N-[1-[3-benzyl-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-3H-pyridin-6-ylidene]ethyl]-2,6-di(propan-2-yl)aniline
• PubChem CID: 177438658
• Molecular Formula: C40H51N3
• Molecular Weight: 573.87 g/mol
• Exact Mass: 573.41
• IUPAC Name: N-[1-[3-benzyl-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-3H-pyridin-6-ylidene]ethyl]-2,6-di(propan-2-yl)aniline
• SMILES: CC(Nc1c(C(C)C)cccc1C(C)C)=C1C=CC(Cc2ccccc2)C(/C(C)=N/c2c(C(C)C)cccc2C(C)C)=N1
• InChI: InChI=1S/C40H51N3/c1-25(2)33-18-14-19-34(26(3)4)39(33)41-29(9)37-23-22-32(24-31-16-12-11-13-17-31)38(43-37)30(10)42-40-35(27(5)6)20-15-21-36(40)28(7)8/h11-23,25-28,32,41H,24H2,1-10H3/b37-29?,42-30+
• InChIKey: BXUKTEHOLLJQRJ-WPIMKNIYSA-N
• XLogP: 11.49
• TPSA: 36.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.87
LogP ≤ 5	11.49
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-[1-[3-benzyl-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-3H-pyridin-6-ylidene]ethyl]-2,6-di(propan-2-yl)aniline?

The IUPAC name of N-[1-[3-benzyl-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-3H-pyridin-6-ylidene]ethyl]-2,6-di(propan-2-yl)aniline (CID 177438658) is N-[1-[3-benzyl-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-3H-pyridin-6-ylidene]ethyl]-2,6-di(propan-2-yl)aniline.

What is the SMILES notation for N-[1-[3-benzyl-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-3H-pyridin-6-ylidene]ethyl]-2,6-di(propan-2-yl)aniline?

The canonical SMILES for N-[1-[3-benzyl-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-3H-pyridin-6-ylidene]ethyl]-2,6-di(propan-2-yl)aniline is CC(Nc1c(C(C)C)cccc1C(C)C)=C1C=CC(Cc2ccccc2)C(/C(C)=N/c2c(C(C)C)cccc2C(C)C)=N1.

What is the InChIKey of N-[1-[3-benzyl-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-3H-pyridin-6-ylidene]ethyl]-2,6-di(propan-2-yl)aniline?

The InChIKey is BXUKTEHOLLJQRJ-WPIMKNIYSA-N. The full InChI is InChI=1S/C40H51N3/c1-25(2)33-18-14-19-34(26(3)4)39(33)41-29(9)37-23-22-32(24-31-16-12-11-13-17-31)38(43-37)30(10)42-40-35(27(5)6)20-15-21-36(40)28(7)8/h11-23,25-28,32,41H,24H2,1-10H3/b37-29?,42-30+.

What are the key properties of N-[1-[3-benzyl-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-3H-pyridin-6-ylidene]ethyl]-2,6-di(propan-2-yl)aniline?

N-[1-[3-benzyl-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-3H-pyridin-6-ylidene]ethyl]-2,6-di(propan-2-yl)aniline has a molecular weight of 573.87 g/mol, XLogP of 11.49, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-benzyl-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-3H-pyridin-6-ylidene]ethyl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 177438658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).