4-[2-(2-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[2-(4-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzofuran

C114H72O3 — CID 158579416

About 4-[2-(2-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[2-(4-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzofuran

4-[2-(2-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[2-(4-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzofuran (PubChem CID 158579416) has the molecular formula C114H72O3 and a molecular weight of 1489.83 g/mol. Its IUPAC name is 4-[2-(2-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[2-(4-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 4-[2-(2-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[2-(4-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzofuran
• PubChem CID: 158579416
• Molecular Formula: C114H72O3
• Molecular Weight: 1489.83 g/mol
• Exact Mass: 1488.55
• IUPAC Name: 4-[2-(2-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[2-(4-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzofuran
• SMILES: c1cc(-c2cccc(-c3cccc4c3oc3ccccc34)c2)cc(-c2cc3ccccc3c3ccccc23)c1.c1ccc(-c2cc3ccccc3c3ccccc23)c(-c2ccccc2-c2cccc3c2oc2ccccc23)c1.c1ccc(-c2cccc3c2oc2ccccc23)c(-c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c1
• InChI: InChI=1S/3C38H24O/c1-2-13-26-25(12-1)24-36(31-18-7-3-14-27(26)31)32-19-8-5-16-29(32)28-15-4-6-17-30(28)34-21-11-22-35-33-20-9-10-23-37(33)39-38(34)35;1-2-15-30-29(10-1)24-36(33-17-4-3-16-32(30)33)28-14-8-12-26(23-28)25-11-7-13-27(22-25)31-19-9-20-35-34-18-5-6-21-37(34)39-38(31)35;1-2-12-29-27(10-1)24-36(32-15-6-5-13-30(29)32)26-22-20-25(21-23-26)28-11-3-4-14-31(28)34-17-9-18-35-33-16-7-8-19-37(33)39-38(34)35/h3*1-24H
• InChIKey: HTBIGCKBHKRBJR-UHFFFAOYSA-N
• XLogP: 32.68
• TPSA: 39.42 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1489.83
LogP ≤ 5	32.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[2-(4-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzofuran?

The IUPAC name of 4-[2-(2-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[2-(4-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzofuran (CID 158579416) is 4-[2-(2-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[2-(4-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzofuran.

What is the SMILES notation for 4-[2-(2-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[2-(4-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzofuran?

The canonical SMILES for 4-[2-(2-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[2-(4-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzofuran is c1cc(-c2cccc(-c3cccc4c3oc3ccccc34)c2)cc(-c2cc3ccccc3c3ccccc23)c1.c1ccc(-c2cc3ccccc3c3ccccc23)c(-c2ccccc2-c2cccc3c2oc2ccccc23)c1.c1ccc(-c2cccc3c2oc2ccccc23)c(-c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c1.

What is the InChIKey of 4-[2-(2-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[2-(4-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzofuran?

The InChIKey is HTBIGCKBHKRBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C38H24O/c1-2-13-26-25(12-1)24-36(31-18-7-3-14-27(26)31)32-19-8-5-16-29(32)28-15-4-6-17-30(28)34-21-11-22-35-33-20-9-10-23-37(33)39-38(34)35;1-2-15-30-29(10-1)24-36(33-17-4-3-16-32(30)33)28-14-8-12-26(23-28)25-11-7-13-27(22-25)31-19-9-20-35-34-18-5-6-21-37(34)39-38(31)35;1-2-12-29-27(10-1)24-36(32-15-6-5-13-30(29)32)26-22-20-25(21-23-26)28-11-3-4-14-31(28)34-17-9-18-35-33-16-7-8-19-37(33)39-38(34)35/h3*1-24H.

What are the key properties of 4-[2-(2-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[2-(4-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzofuran?

4-[2-(2-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[2-(4-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzofuran has a molecular weight of 1489.83 g/mol, XLogP of 32.68, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[2-(4-phenanthren-9-ylphenyl)phenyl]dibenzofuran;4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzofuran is sourced from PubChem (CID 158579416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).