4-(3-naphtho[1,2-b]phenanthren-14-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C44H26O — CID 171044997

About 4-(3-naphtho[1,2-b]phenanthren-14-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

4-(3-naphtho[1,2-b]phenanthren-14-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 171044997) has the molecular formula C44H26O and a molecular weight of 570.69 g/mol. Its IUPAC name is 4-(3-naphtho[1,2-b]phenanthren-14-ylphenyl)-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: 4-(3-naphtho[1,2-b]phenanthren-14-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• PubChem CID: 171044997
• Molecular Formula: C44H26O
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.20
• IUPAC Name: 4-(3-naphtho[1,2-b]phenanthren-14-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: c1cc(-c2ccc3c(c2)-c2cccc4cccc(c24)O3)cc(-c2c3ccc4ccccc4c3cc3ccc4ccccc4c23)c1
• InChI: InChI=1S/C44H26O/c1-3-14-34-27(8-1)20-22-37-38(34)26-33-19-18-28-9-2-4-15-35(28)43(33)44(37)32-13-5-12-30(24-32)31-21-23-40-39(25-31)36-16-6-10-29-11-7-17-41(45-40)42(29)36/h1-26H
• InChIKey: AJVFBRMUEBFHPJ-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	12.56
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-(3-naphtho[1,2-b]phenanthren-14-ylphenyl)-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 4-(3-naphtho[1,2-b]phenanthren-14-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 171044997) is 4-(3-naphtho[1,2-b]phenanthren-14-ylphenyl)-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 4-(3-naphtho[1,2-b]phenanthren-14-ylphenyl)-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 4-(3-naphtho[1,2-b]phenanthren-14-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is c1cc(-c2ccc3c(c2)-c2cccc4cccc(c24)O3)cc(-c2c3ccc4ccccc4c3cc3ccc4ccccc4c23)c1.

What is the InChIKey of 4-(3-naphtho[1,2-b]phenanthren-14-ylphenyl)-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 AJVFBRMUEBFHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26O/c1-3-14-34-27(8-1)20-22-37-38(34)26-33-19-18-28-9-2-4-15-35(28)43(33)44(37)32-13-5-12-30(24-32)31-21-23-40-39(25-31)36-16-6-10-29-11-7-17-41(45-40)42(29)36/h1-26H.

What are the key properties of 4-(3-naphtho[1,2-b]phenanthren-14-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

4-(3-naphtho[1,2-b]phenanthren-14-ylphenyl)-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 570.69 g/mol, XLogP of 12.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-naphtho[1,2-b]phenanthren-14-ylphenyl)-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 171044997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).