4-[10-(4-phenanthren-3-ylphenyl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

C48H28O — CID 177265077

About 4-[10-(4-phenanthren-3-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-phenanthren-3-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 177265077) has the molecular formula C48H28O and a molecular weight of 620.75 g/mol. Its IUPAC name is 4-[10-(4-phenanthren-3-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-phenanthren-3-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: 177265077
• Molecular Formula: C48H28O
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.21
• IUPAC Name: 4-[10-(4-phenanthren-3-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)ccc1ccc(-c3ccc(-c4c5ccccc5c(-c5ccc6oc7cccc8ccc5c6c87)c5ccccc45)cc3)cc12
• InChI: InChI=1S/C48H28O/c1-2-10-35-30(8-1)18-19-31-20-23-34(28-42(31)35)29-16-21-33(22-17-29)45-36-11-3-5-13-38(36)47(39-14-6-4-12-37(39)45)40-26-27-44-48-41(40)25-24-32-9-7-15-43(49-44)46(32)48/h1-28H
• InChIKey: LIMGUZKMGDEDNX-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-phenanthren-3-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-phenanthren-3-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 177265077) is 4-[10-(4-phenanthren-3-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-phenanthren-3-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-phenanthren-3-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)ccc1ccc(-c3ccc(-c4c5ccccc5c(-c5ccc6oc7cccc8ccc5c6c87)c5ccccc45)cc3)cc12.

What is the InChIKey of 4-[10-(4-phenanthren-3-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 LIMGUZKMGDEDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28O/c1-2-10-35-30(8-1)18-19-31-20-23-34(28-42(31)35)29-16-21-33(22-17-29)45-36-11-3-5-13-38(36)47(39-14-6-4-12-37(39)45)40-26-27-44-48-41(40)25-24-32-9-7-15-43(49-44)46(32)48/h1-28H.

What are the key properties of 4-[10-(4-phenanthren-3-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-phenanthren-3-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 620.75 g/mol, XLogP of 13.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(4-phenanthren-3-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 177265077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).