N-(4-dibenzofuran-2-ylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-phenanthren-2-ylaniline

C50H35NO — CID 145242810

About N-(4-dibenzofuran-2-ylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-phenanthren-2-ylaniline

N-(4-dibenzofuran-2-ylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-phenanthren-2-ylaniline (PubChem CID 145242810) has the molecular formula C50H35NO and a molecular weight of 665.84 g/mol. Its IUPAC name is N-(4-dibenzofuran-2-ylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-phenanthren-2-ylaniline.

Molecular Properties

• Compound Name: N-(4-dibenzofuran-2-ylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-phenanthren-2-ylaniline
• PubChem CID: 145242810
• Molecular Formula: C50H35NO
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.27
• IUPAC Name: N-(4-dibenzofuran-2-ylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-phenanthren-2-ylaniline
• SMILES: C=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccc4oc5ccccc5c4c3)cc2)c2ccccc2-c2ccc3c(ccc4ccccc43)c2)cc1
• InChI: InChI=1S/C50H35NO/c1-3-11-34(4-2)35-20-26-41(27-21-35)51(42-28-22-36(23-29-42)38-25-31-50-47(33-38)46-15-8-10-17-49(46)52-50)48-16-9-7-14-45(48)40-24-30-44-39(32-40)19-18-37-12-5-6-13-43(37)44/h3-33H,1-2H2/b34-11+
• InChIKey: NVFTVZMNPAMKNS-WHQPAHRZSA-N
• XLogP: 14.45
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-2-ylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-phenanthren-2-ylaniline?

The IUPAC name of N-(4-dibenzofuran-2-ylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-phenanthren-2-ylaniline (CID 145242810) is N-(4-dibenzofuran-2-ylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-phenanthren-2-ylaniline.

What is the SMILES notation for N-(4-dibenzofuran-2-ylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-phenanthren-2-ylaniline?

The canonical SMILES for N-(4-dibenzofuran-2-ylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-phenanthren-2-ylaniline is C=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccc4oc5ccccc5c4c3)cc2)c2ccccc2-c2ccc3c(ccc4ccccc43)c2)cc1.

What is the InChIKey of N-(4-dibenzofuran-2-ylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-phenanthren-2-ylaniline?

The InChIKey is NVFTVZMNPAMKNS-WHQPAHRZSA-N. The full InChI is InChI=1S/C50H35NO/c1-3-11-34(4-2)35-20-26-41(27-21-35)51(42-28-22-36(23-29-42)38-25-31-50-47(33-38)46-15-8-10-17-49(46)52-50)48-16-9-7-14-45(48)40-24-30-44-39(32-40)19-18-37-12-5-6-13-43(37)44/h3-33H,1-2H2/b34-11+.

What are the key properties of N-(4-dibenzofuran-2-ylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-phenanthren-2-ylaniline?

N-(4-dibenzofuran-2-ylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-phenanthren-2-ylaniline has a molecular weight of 665.84 g/mol, XLogP of 14.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzofuran-2-ylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2-phenanthren-2-ylaniline is sourced from PubChem (CID 145242810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).