12-(6-naphtho[1,2-b]phenanthren-14-ylnaphthalen-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C48H28O — CID 171046049

About 12-(6-naphtho[1,2-b]phenanthren-14-ylnaphthalen-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

12-(6-naphtho[1,2-b]phenanthren-14-ylnaphthalen-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 171046049) has the molecular formula C48H28O and a molecular weight of 620.75 g/mol. Its IUPAC name is 12-(6-naphtho[1,2-b]phenanthren-14-ylnaphthalen-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

Molecular Properties

• Compound Name: 12-(6-naphtho[1,2-b]phenanthren-14-ylnaphthalen-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• PubChem CID: 171046049
• Molecular Formula: C48H28O
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.21
• IUPAC Name: 12-(6-naphtho[1,2-b]phenanthren-14-ylnaphthalen-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• SMILES: c1ccc2c(c1)Oc1ccc(-c3ccc4cc(-c5c6ccc7ccccc7c6cc6ccc7ccccc7c56)ccc4c3)c3cccc-2c13
• InChI: InChI=1S/C48H28O/c1-3-10-36-29(8-1)22-23-42-43(36)28-35-20-16-30-9-2-4-11-38(30)46(35)47(42)34-21-18-31-26-33(19-17-32(31)27-34)37-24-25-45-48-40(37)13-7-14-41(48)39-12-5-6-15-44(39)49-45/h1-28H
• InChIKey: STXFRCFPBCXCDL-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	13.71
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 12-(6-naphtho[1,2-b]phenanthren-14-ylnaphthalen-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The IUPAC name of 12-(6-naphtho[1,2-b]phenanthren-14-ylnaphthalen-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 171046049) is 12-(6-naphtho[1,2-b]phenanthren-14-ylnaphthalen-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

What is the SMILES notation for 12-(6-naphtho[1,2-b]phenanthren-14-ylnaphthalen-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The canonical SMILES for 12-(6-naphtho[1,2-b]phenanthren-14-ylnaphthalen-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is c1ccc2c(c1)Oc1ccc(-c3ccc4cc(-c5c6ccc7ccccc7c6cc6ccc7ccccc7c56)ccc4c3)c3cccc-2c13.

What is the InChIKey of 12-(6-naphtho[1,2-b]phenanthren-14-ylnaphthalen-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

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

What are the key properties of 12-(6-naphtho[1,2-b]phenanthren-14-ylnaphthalen-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

12-(6-naphtho[1,2-b]phenanthren-14-ylnaphthalen-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene has a molecular weight of 620.75 g/mol, XLogP of 13.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(6-naphtho[1,2-b]phenanthren-14-ylnaphthalen-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is sourced from PubChem (CID 171046049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).