6-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene

C44H26O — CID 90065769

About 6-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene

6-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene (PubChem CID 90065769) has the molecular formula C44H26O and a molecular weight of 570.69 g/mol. Its IUPAC name is 6-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 6-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
• PubChem CID: 90065769
• Molecular Formula: C44H26O
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.20
• IUPAC Name: 6-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
• SMILES: c1ccc2c(c1)ccc1cc(-c3ccc4cc(-c5ccc6c(c5)-c5cccc7c5c(cc5ccccc57)O6)ccc4c3)ccc12
• InChI: InChI=1S/C44H26O/c1-3-8-36-27(6-1)12-17-35-24-32(18-20-38(35)36)30-14-13-29-23-31(16-15-28(29)22-30)33-19-21-42-41(25-33)40-11-5-10-39-37-9-4-2-7-34(37)26-43(45-42)44(39)40/h1-26H
• InChIKey: MRMKQTJVOXYCCB-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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?

The IUPAC name of 6-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene (CID 90065769) is 6-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene.

What is the SMILES notation for 6-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?

The canonical SMILES for 6-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene is c1ccc2c(c1)ccc1cc(-c3ccc4cc(-c5ccc6c(c5)-c5cccc7c5c(cc5ccccc57)O6)ccc4c3)ccc12.

What is the InChIKey of 6-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?

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

What are the key properties of 6-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?

6-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene 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 6-(6-phenanthren-2-ylnaphthalen-2-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene is sourced from PubChem (CID 90065769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).