4-[7-[3-[4-(difluoromethyl)phenyl]phenyl]phenanthren-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene

C47H28F2O — CID 171417921

About 4-[7-[3-[4-(difluoromethyl)phenyl]phenyl]phenanthren-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene

4-[7-[3-[4-(difluoromethyl)phenyl]phenyl]phenanthren-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene (PubChem CID 171417921) has the molecular formula C47H28F2O and a molecular weight of 646.74 g/mol. Its IUPAC name is 4-[7-[3-[4-(difluoromethyl)phenyl]phenyl]phenanthren-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: 4-[7-[3-[4-(difluoromethyl)phenyl]phenyl]phenanthren-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
• PubChem CID: 171417921
• Molecular Formula: C47H28F2O
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.21
• IUPAC Name: 4-[7-[3-[4-(difluoromethyl)phenyl]phenyl]phenanthren-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
• SMILES: FC(F)c1ccc(-c2cccc(-c3ccc4c(ccc5cc(-c6cccc7c6Oc6cc8ccccc8c8cccc-7c68)ccc54)c3)c2)cc1
• InChI: InChI=1S/C47H28F2O/c48-47(49)29-16-14-28(15-17-29)30-7-3-8-31(24-30)32-20-22-38-34(25-32)18-19-35-26-36(21-23-39(35)38)40-10-4-13-43-42-12-5-11-41-37-9-2-1-6-33(37)27-44(45(41)42)50-46(40)43/h1-27,47H
• InChIKey: YPRHKDUEZIXMPM-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	14.01
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 4-[7-[3-[4-(difluoromethyl)phenyl]phenyl]phenanthren-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

The IUPAC name of 4-[7-[3-[4-(difluoromethyl)phenyl]phenyl]phenanthren-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene (CID 171417921) is 4-[7-[3-[4-(difluoromethyl)phenyl]phenyl]phenanthren-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene.

What is the SMILES notation for 4-[7-[3-[4-(difluoromethyl)phenyl]phenyl]phenanthren-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

The canonical SMILES for 4-[7-[3-[4-(difluoromethyl)phenyl]phenyl]phenanthren-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene is FC(F)c1ccc(-c2cccc(-c3ccc4c(ccc5cc(-c6cccc7c6Oc6cc8ccccc8c8cccc-7c68)ccc54)c3)c2)cc1.

What is the InChIKey of 4-[7-[3-[4-(difluoromethyl)phenyl]phenyl]phenanthren-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

The InChIKey is YPRHKDUEZIXMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28F2O/c48-47(49)29-16-14-28(15-17-29)30-7-3-8-31(24-30)32-20-22-38-34(25-32)18-19-35-26-36(21-23-39(35)38)40-10-4-13-43-42-12-5-11-41-37-9-2-1-6-33(37)27-44(45(41)42)50-46(40)43/h1-27,47H.

What are the key properties of 4-[7-[3-[4-(difluoromethyl)phenyl]phenyl]phenanthren-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene?

4-[7-[3-[4-(difluoromethyl)phenyl]phenyl]phenanthren-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene has a molecular weight of 646.74 g/mol, XLogP of 14.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[3-[4-(difluoromethyl)phenyl]phenyl]phenanthren-2-yl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene is sourced from PubChem (CID 171417921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).