N-[(2E)-4-dibenzothiophen-4-yl-1-(9-phenyldibenzothiophen-3-yl)penta-2,4-dienyl]-1-phenylethanimine

C43H31NS2 — CID 170366048

About N-[(2E)-4-dibenzothiophen-4-yl-1-(9-phenyldibenzothiophen-3-yl)penta-2,4-dienyl]-1-phenylethanimine

N-[(2E)-4-dibenzothiophen-4-yl-1-(9-phenyldibenzothiophen-3-yl)penta-2,4-dienyl]-1-phenylethanimine (PubChem CID 170366048) has the molecular formula C43H31NS2 and a molecular weight of 625.86 g/mol. Its IUPAC name is N-[(2E)-4-dibenzothiophen-4-yl-1-(9-phenyldibenzothiophen-3-yl)penta-2,4-dienyl]-1-phenylethanimine.

Molecular Properties

• Compound Name: N-[(2E)-4-dibenzothiophen-4-yl-1-(9-phenyldibenzothiophen-3-yl)penta-2,4-dienyl]-1-phenylethanimine
• PubChem CID: 170366048
• Molecular Formula: C43H31NS2
• Molecular Weight: 625.86 g/mol
• Exact Mass: 625.19
• IUPAC Name: N-[(2E)-4-dibenzothiophen-4-yl-1-(9-phenyldibenzothiophen-3-yl)penta-2,4-dienyl]-1-phenylethanimine
• SMILES: C=C(/C=C/C(/N=C(\C)c1ccccc1)c1ccc2c(c1)sc1cccc(-c3ccccc3)c12)c1cccc2c1sc1ccccc12
• InChI: InChI=1S/C43H31NS2/c1-28(33-18-11-20-36-35-17-9-10-21-39(35)46-43(33)36)23-26-38(44-29(2)30-13-5-3-6-14-30)32-24-25-37-41(27-32)45-40-22-12-19-34(42(37)40)31-15-7-4-8-16-31/h3-27,38H,1H2,2H3/b26-23+,44-29+
• InChIKey: QCJCSFSDOTUHJP-HIBQKVMISA-N
• XLogP: 12.91
• TPSA: 12.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.86
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-4-dibenzothiophen-4-yl-1-(9-phenyldibenzothiophen-3-yl)penta-2,4-dienyl]-1-phenylethanimine?

The IUPAC name of N-[(2E)-4-dibenzothiophen-4-yl-1-(9-phenyldibenzothiophen-3-yl)penta-2,4-dienyl]-1-phenylethanimine (CID 170366048) is N-[(2E)-4-dibenzothiophen-4-yl-1-(9-phenyldibenzothiophen-3-yl)penta-2,4-dienyl]-1-phenylethanimine.

What is the SMILES notation for N-[(2E)-4-dibenzothiophen-4-yl-1-(9-phenyldibenzothiophen-3-yl)penta-2,4-dienyl]-1-phenylethanimine?

The canonical SMILES for N-[(2E)-4-dibenzothiophen-4-yl-1-(9-phenyldibenzothiophen-3-yl)penta-2,4-dienyl]-1-phenylethanimine is C=C(/C=C/C(/N=C(\C)c1ccccc1)c1ccc2c(c1)sc1cccc(-c3ccccc3)c12)c1cccc2c1sc1ccccc12.

What is the InChIKey of N-[(2E)-4-dibenzothiophen-4-yl-1-(9-phenyldibenzothiophen-3-yl)penta-2,4-dienyl]-1-phenylethanimine?

The InChIKey is QCJCSFSDOTUHJP-HIBQKVMISA-N. The full InChI is InChI=1S/C43H31NS2/c1-28(33-18-11-20-36-35-17-9-10-21-39(35)46-43(33)36)23-26-38(44-29(2)30-13-5-3-6-14-30)32-24-25-37-41(27-32)45-40-22-12-19-34(42(37)40)31-15-7-4-8-16-31/h3-27,38H,1H2,2H3/b26-23+,44-29+.

What are the key properties of N-[(2E)-4-dibenzothiophen-4-yl-1-(9-phenyldibenzothiophen-3-yl)penta-2,4-dienyl]-1-phenylethanimine?

N-[(2E)-4-dibenzothiophen-4-yl-1-(9-phenyldibenzothiophen-3-yl)penta-2,4-dienyl]-1-phenylethanimine has a molecular weight of 625.86 g/mol, XLogP of 12.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E)-4-dibenzothiophen-4-yl-1-(9-phenyldibenzothiophen-3-yl)penta-2,4-dienyl]-1-phenylethanimine is sourced from PubChem (CID 170366048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).