4-dibenzofuran-4-yl-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline

C54H39NO2 — CID 174254003

About 4-dibenzofuran-4-yl-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline

4-dibenzofuran-4-yl-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline (PubChem CID 174254003) has the molecular formula C54H39NO2 and a molecular weight of 733.91 g/mol. Its IUPAC name is 4-dibenzofuran-4-yl-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline.

Molecular Properties

• Compound Name: 4-dibenzofuran-4-yl-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline
• PubChem CID: 174254003
• Molecular Formula: C54H39NO2
• Molecular Weight: 733.91 g/mol
• Exact Mass: 733.30
• IUPAC Name: 4-dibenzofuran-4-yl-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline
• SMILES: C=C/C=C(\C=C/N(C1=CC=C(c2ccc(-c3ccccc3)cc2)CC1)c1ccc(-c2cccc3c2oc2ccccc23)cc1)c1cccc2c1oc1ccccc12
• InChI: InChI=1S/C54H39NO2/c1-2-12-41(45-17-10-19-49-47-15-6-8-21-51(47)56-53(45)49)35-36-55(43-31-27-40(28-32-43)39-25-23-38(24-26-39)37-13-4-3-5-14-37)44-33-29-42(30-34-44)46-18-11-20-50-48-16-7-9-22-52(48)57-54(46)50/h2-27,29-31,33-36H,1,28,32H2/b36-35-,41-12+
• InChIKey: VYCMZQWYKKRDNF-ONWVNZBPSA-N
• XLogP: 15.17
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.91
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-4-yl-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline?

The IUPAC name of 4-dibenzofuran-4-yl-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline (CID 174254003) is 4-dibenzofuran-4-yl-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline.

What is the SMILES notation for 4-dibenzofuran-4-yl-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline?

The canonical SMILES for 4-dibenzofuran-4-yl-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline is C=C/C=C(\C=C/N(C1=CC=C(c2ccc(-c3ccccc3)cc2)CC1)c1ccc(-c2cccc3c2oc2ccccc23)cc1)c1cccc2c1oc1ccccc12.

What is the InChIKey of 4-dibenzofuran-4-yl-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline?

The InChIKey is VYCMZQWYKKRDNF-ONWVNZBPSA-N. The full InChI is InChI=1S/C54H39NO2/c1-2-12-41(45-17-10-19-49-47-15-6-8-21-51(47)56-53(45)49)35-36-55(43-31-27-40(28-32-43)39-25-23-38(24-26-39)37-13-4-3-5-14-37)44-33-29-42(30-34-44)46-18-11-20-50-48-16-7-9-22-52(48)57-54(46)50/h2-27,29-31,33-36H,1,28,32H2/b36-35-,41-12+.

What are the key properties of 4-dibenzofuran-4-yl-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline?

4-dibenzofuran-4-yl-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline has a molecular weight of 733.91 g/mol, XLogP of 15.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-4-yl-N-[(1Z,3E)-3-dibenzofuran-4-ylhexa-1,3,5-trienyl]-N-[4-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline is sourced from PubChem (CID 174254003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).