5-naphtho[1,2-b]phenanthren-14-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C38H22O — CID 171045766

About 5-naphtho[1,2-b]phenanthren-14-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

5-naphtho[1,2-b]phenanthren-14-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 171045766) has the molecular formula C38H22O and a molecular weight of 494.59 g/mol. Its IUPAC name is 5-naphtho[1,2-b]phenanthren-14-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 5-naphtho[1,2-b]phenanthren-14-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• PubChem CID: 171045766
• Molecular Formula: C38H22O
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.17
• IUPAC Name: 5-naphtho[1,2-b]phenanthren-14-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: c1cc2c3c(cccc3c1)-c1ccc(-c3c4ccc5ccccc5c4cc4ccc5ccccc5c34)cc1O2
• InChI: InChI=1S/C38H22O/c1-3-11-28-23(7-1)17-20-32-33(28)21-26-16-15-24-8-2-4-12-29(24)37(26)38(32)27-18-19-30-31-13-5-9-25-10-6-14-34(36(25)31)39-35(30)22-27/h1-22H
• InChIKey: FJLAORYGHLFTOZ-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	10.89
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 5-naphtho[1,2-b]phenanthren-14-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The IUPAC name of 5-naphtho[1,2-b]phenanthren-14-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 171045766) is 5-naphtho[1,2-b]phenanthren-14-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

What is the SMILES notation for 5-naphtho[1,2-b]phenanthren-14-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The canonical SMILES for 5-naphtho[1,2-b]phenanthren-14-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is c1cc2c3c(cccc3c1)-c1ccc(-c3c4ccc5ccccc5c4cc4ccc5ccccc5c34)cc1O2.

What is the InChIKey of 5-naphtho[1,2-b]phenanthren-14-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The InChIKey is FJLAORYGHLFTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22O/c1-3-11-28-23(7-1)17-20-32-33(28)21-26-16-15-24-8-2-4-12-29(24)37(26)38(32)27-18-19-30-31-13-5-9-25-10-6-14-34(36(25)31)39-35(30)22-27/h1-22H.

What are the key properties of 5-naphtho[1,2-b]phenanthren-14-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

5-naphtho[1,2-b]phenanthren-14-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 494.59 g/mol, XLogP of 10.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-naphtho[1,2-b]phenanthren-14-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 171045766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).