4-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

C46H26O2 — CID 177264998

About 4-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

4-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (PubChem CID 177264998) has the molecular formula C46H26O2 and a molecular weight of 610.71 g/mol. Its IUPAC name is 4-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.

Molecular Properties

• Compound Name: 4-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
• PubChem CID: 177264998
• Molecular Formula: C46H26O2
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.19
• IUPAC Name: 4-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
• SMILES: c1ccc2c(c1)oc1ccc(-c3ccc(-c4c5ccccc5c(-c5ccc6oc7cccc8ccc5c6c87)c5ccccc45)cc3)cc12
• InChI: InChI=1S/C46H26O2/c1-3-12-34-32(10-1)43(29-18-16-27(17-19-29)30-21-24-40-38(26-30)31-9-5-6-14-39(31)47-40)33-11-2-4-13-35(33)45(34)36-23-25-42-46-37(36)22-20-28-8-7-15-41(48-42)44(28)46/h1-26H
• InChIKey: PUYXOZVUAQJZDL-UHFFFAOYSA-N
• XLogP: 13.38
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

The IUPAC name of 4-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (CID 177264998) is 4-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.

What is the SMILES notation for 4-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

The canonical SMILES for 4-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is c1ccc2c(c1)oc1ccc(-c3ccc(-c4c5ccccc5c(-c5ccc6oc7cccc8ccc5c6c87)c5ccccc45)cc3)cc12.

What is the InChIKey of 4-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

The InChIKey is PUYXOZVUAQJZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26O2/c1-3-12-34-32(10-1)43(29-18-16-27(17-19-29)30-21-24-40-38(26-30)31-9-5-6-14-39(31)47-40)33-11-2-4-13-35(33)45(34)36-23-25-42-46-37(36)22-20-28-8-7-15-41(48-42)44(28)46/h1-26H.

What are the key properties of 4-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

4-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene has a molecular weight of 610.71 g/mol, XLogP of 13.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is sourced from PubChem (CID 177264998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).