N-[2,6-bis(4-tert-butylphenyl)phenyl]-1-[6-[N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine

C43H49N3 — CID 23542305

About N-[2,6-bis(4-tert-butylphenyl)phenyl]-1-[6-[N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine

N-[2,6-bis(4-tert-butylphenyl)phenyl]-1-[6-[N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine (PubChem CID 23542305) has the molecular formula C43H49N3 and a molecular weight of 607.89 g/mol. Its IUPAC name is N-[2,6-bis(4-tert-butylphenyl)phenyl]-1-[6-[N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine.

Molecular Properties

• Compound Name: N-[2,6-bis(4-tert-butylphenyl)phenyl]-1-[6-[N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
• PubChem CID: 23542305
• Molecular Formula: C43H49N3
• Molecular Weight: 607.89 g/mol
• Exact Mass: 607.39
• IUPAC Name: N-[2,6-bis(4-tert-butylphenyl)phenyl]-1-[6-[N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
• SMILES: CC1=C(/N=C(\C)c2cccc(/C(C)=N/c3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)n2)C(C)CC=C1
• InChI: InChI=1S/C43H49N3/c1-28-14-11-15-29(2)40(28)44-30(3)38-18-13-19-39(46-38)31(4)45-41-36(32-20-24-34(25-21-32)42(5,6)7)16-12-17-37(41)33-22-26-35(27-23-33)43(8,9)10/h11-14,16-27,29H,15H2,1-10H3/b44-30+,45-31+
• InChIKey: XYAOGNTUWHQSNB-ZOMHDFHCSA-N
• XLogP: 11.83
• TPSA: 37.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.89
LogP ≤ 5	11.83
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-[2,6-bis(4-tert-butylphenyl)phenyl]-1-[6-[N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine?

The IUPAC name of N-[2,6-bis(4-tert-butylphenyl)phenyl]-1-[6-[N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine (CID 23542305) is N-[2,6-bis(4-tert-butylphenyl)phenyl]-1-[6-[N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine.

What is the SMILES notation for N-[2,6-bis(4-tert-butylphenyl)phenyl]-1-[6-[N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine?

The canonical SMILES for N-[2,6-bis(4-tert-butylphenyl)phenyl]-1-[6-[N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine is CC1=C(/N=C(\C)c2cccc(/C(C)=N/c3c(-c4ccc(C(C)(C)C)cc4)cccc3-c3ccc(C(C)(C)C)cc3)n2)C(C)CC=C1.

What is the InChIKey of N-[2,6-bis(4-tert-butylphenyl)phenyl]-1-[6-[N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine?

The InChIKey is XYAOGNTUWHQSNB-ZOMHDFHCSA-N. The full InChI is InChI=1S/C43H49N3/c1-28-14-11-15-29(2)40(28)44-30(3)38-18-13-19-39(46-38)31(4)45-41-36(32-20-24-34(25-21-32)42(5,6)7)16-12-17-37(41)33-22-26-35(27-23-33)43(8,9)10/h11-14,16-27,29H,15H2,1-10H3/b44-30+,45-31+.

What are the key properties of N-[2,6-bis(4-tert-butylphenyl)phenyl]-1-[6-[N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine?

N-[2,6-bis(4-tert-butylphenyl)phenyl]-1-[6-[N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine has a molecular weight of 607.89 g/mol, XLogP of 11.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-bis(4-tert-butylphenyl)phenyl]-1-[6-[N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine is sourced from PubChem (CID 23542305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).