7-(3-naphthalen-1-ylphenyl)-13-oxaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene

C44H26O — CID 154600279

About 7-(3-naphthalen-1-ylphenyl)-13-oxaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene

7-(3-naphthalen-1-ylphenyl)-13-oxaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene (PubChem CID 154600279) has the molecular formula C44H26O and a molecular weight of 570.69 g/mol. Its IUPAC name is 7-(3-naphthalen-1-ylphenyl)-13-oxaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 7-(3-naphthalen-1-ylphenyl)-13-oxaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
• PubChem CID: 154600279
• Molecular Formula: C44H26O
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.20
• IUPAC Name: 7-(3-naphthalen-1-ylphenyl)-13-oxaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
• SMILES: c1cc(-c2ccc3cc4oc5ccc6c7ccccc7c7ccccc7c6c5c4cc3c2)cc(-c2cccc3ccccc23)c1
• InChI: InChI=1S/C44H26O/c1-2-13-33-27(9-1)10-8-18-34(33)31-12-7-11-28(23-31)29-19-20-30-26-42-40(25-32(30)24-29)44-41(45-42)22-21-39-37-16-4-3-14-35(37)36-15-5-6-17-38(36)43(39)44/h1-26H
• InChIKey: CFPVIWRPVQBDNU-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 13.14 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	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(3-naphthalen-1-ylphenyl)-13-oxaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?

The IUPAC name of 7-(3-naphthalen-1-ylphenyl)-13-oxaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene (CID 154600279) is 7-(3-naphthalen-1-ylphenyl)-13-oxaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene.

What is the SMILES notation for 7-(3-naphthalen-1-ylphenyl)-13-oxaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?

The canonical SMILES for 7-(3-naphthalen-1-ylphenyl)-13-oxaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene is c1cc(-c2ccc3cc4oc5ccc6c7ccccc7c7ccccc7c6c5c4cc3c2)cc(-c2cccc3ccccc23)c1.

What is the InChIKey of 7-(3-naphthalen-1-ylphenyl)-13-oxaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?

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

What are the key properties of 7-(3-naphthalen-1-ylphenyl)-13-oxaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?

7-(3-naphthalen-1-ylphenyl)-13-oxaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene has a molecular weight of 570.69 g/mol, XLogP of 12.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-naphthalen-1-ylphenyl)-13-oxaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 154600279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).