6-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene

C48H28O — CID 162712343

About 6-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene

6-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene (PubChem CID 162712343) has the molecular formula C48H28O and a molecular weight of 620.75 g/mol. Its IUPAC name is 6-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene.

Molecular Properties

• Compound Name: 6-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
• PubChem CID: 162712343
• Molecular Formula: C48H28O
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.21
• IUPAC Name: 6-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
• SMILES: c1cc(-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc23)cc(-c2cc3cccc4oc5cccc2c5c34)c1
• InChI: InChI=1S/C48H28O/c1-2-16-33-30(12-1)27-42(35-18-4-3-17-34(33)35)47-38-21-7-5-19-36(38)45(37-20-6-8-22-39(37)47)31-14-9-13-29(26-31)41-28-32-15-10-24-43-46(32)48-40(41)23-11-25-44(48)49-43/h1-28H
• InChIKey: LMSBUICDYQMGSC-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 6-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?

The IUPAC name of 6-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene (CID 162712343) is 6-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene.

What is the SMILES notation for 6-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?

The canonical SMILES for 6-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene is c1cc(-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc23)cc(-c2cc3cccc4oc5cccc2c5c34)c1.

What is the InChIKey of 6-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?

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

What are the key properties of 6-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?

6-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-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 6-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene is sourced from PubChem (CID 162712343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).