1-[(3S)-3,5-diphenylcyclohexa-1,5-dien-1-yl]-N-(1-phenylethenyl)ethanimine

C28H25N — CID 167072490

IUPAC1-[(3S)-3,5-diphenylcyclohexa-1,5-dien-1-yl]-N-(1-phenylethenyl)ethanimine
SMILESC=C(/N=C(\C)C1=C[C@@H](c2ccccc2)CC(c2ccccc2)=C1)c1ccccc1
InChIInChI=1S/C28H25N/c1-21(23-12-6-3-7-13-23)29-22(2)26-18-27(24-14-8-4-9-15-24)20-28(19-26)25-16-10-5-11-17-25/h3-19,27H,1,20H2,2H3/b29-22+/t27-/m1/s1
InChIKeyHJPXYNKATBXKNX-KBWVQGRMSA-N
MW375.52 g/mol
LogP7.32
Rot. Bonds5

About 1-[(3S)-3,5-diphenylcyclohexa-1,5-dien-1-yl]-N-(1-phenylethenyl)ethanimine

1-[(3S)-3,5-diphenylcyclohexa-1,5-dien-1-yl]-N-(1-phenylethenyl)ethanimine (PubChem CID 167072490) has the molecular formula C28H25N and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-[(3S)-3,5-diphenylcyclohexa-1,5-dien-1-yl]-N-(1-phenylethenyl)ethanimine.

Molecular Properties

Compound Name1-[(3S)-3,5-diphenylcyclohexa-1,5-dien-1-yl]-N-(1-phenylethenyl)ethanimine
PubChem CID167072490
Molecular FormulaC28H25N
Molecular Weight375.52 g/mol
Exact Mass375.20
IUPAC Name1-[(3S)-3,5-diphenylcyclohexa-1,5-dien-1-yl]-N-(1-phenylethenyl)ethanimine
SMILESC=C(/N=C(\C)C1=C[C@@H](c2ccccc2)CC(c2ccccc2)=C1)c1ccccc1
InChIInChI=1S/C28H25N/c1-21(23-12-6-3-7-13-23)29-22(2)26-18-27(24-14-8-4-9-15-24)20-28(19-26)25-16-10-5-11-17-25/h3-19,27H,1,20H2,2H3/b29-22+/t27-/m1/s1
InChIKeyHJPXYNKATBXKNX-KBWVQGRMSA-N
XLogP7.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,5-diphenylcyclohexa-1,5-dien-1-yl]-N-(1-phenylethenyl)ethanimine?
The IUPAC name of 1-[(3S)-3,5-diphenylcyclohexa-1,5-dien-1-yl]-N-(1-phenylethenyl)ethanimine (CID 167072490) is 1-[(3S)-3,5-diphenylcyclohexa-1,5-dien-1-yl]-N-(1-phenylethenyl)ethanimine.
What is the SMILES notation for 1-[(3S)-3,5-diphenylcyclohexa-1,5-dien-1-yl]-N-(1-phenylethenyl)ethanimine?
The canonical SMILES for 1-[(3S)-3,5-diphenylcyclohexa-1,5-dien-1-yl]-N-(1-phenylethenyl)ethanimine is C=C(/N=C(\C)C1=C[C@@H](c2ccccc2)CC(c2ccccc2)=C1)c1ccccc1.
What is the InChIKey of 1-[(3S)-3,5-diphenylcyclohexa-1,5-dien-1-yl]-N-(1-phenylethenyl)ethanimine?
The InChIKey is HJPXYNKATBXKNX-KBWVQGRMSA-N. The full InChI is InChI=1S/C28H25N/c1-21(23-12-6-3-7-13-23)29-22(2)26-18-27(24-14-8-4-9-15-24)20-28(19-26)25-16-10-5-11-17-25/h3-19,27H,1,20H2,2H3/b29-22+/t27-/m1/s1.
What are the key properties of 1-[(3S)-3,5-diphenylcyclohexa-1,5-dien-1-yl]-N-(1-phenylethenyl)ethanimine?
1-[(3S)-3,5-diphenylcyclohexa-1,5-dien-1-yl]-N-(1-phenylethenyl)ethanimine has a molecular weight of 375.52 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,5-diphenylcyclohexa-1,5-dien-1-yl]-N-(1-phenylethenyl)ethanimine is sourced from PubChem (CID 167072490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).