21,21-diethyl-5-fluoranthen-3-yl-10,18-difluoro-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene

C46H32F2O — CID 171403352

About 21,21-diethyl-5-fluoranthen-3-yl-10,18-difluoro-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene

21,21-diethyl-5-fluoranthen-3-yl-10,18-difluoro-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene (PubChem CID 171403352) has the molecular formula C46H32F2O and a molecular weight of 638.76 g/mol. Its IUPAC name is 21,21-diethyl-5-fluoranthen-3-yl-10,18-difluoro-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 21,21-diethyl-5-fluoranthen-3-yl-10,18-difluoro-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
• PubChem CID: 171403352
• Molecular Formula: C46H32F2O
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.24
• IUPAC Name: 21,21-diethyl-5-fluoranthen-3-yl-10,18-difluoro-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
• SMILES: CCC1(CC)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccccc2)(c2ccc3c4c(cccc24)-c2ccccc2-3)C=C1
• InChI: InChI=1S/C46H32F2O/c1-3-45(4-2)40-26-29(48)18-20-36(40)42-34-19-17-28(47)25-38(34)44-37(43(42)45)23-24-46(49-44,27-11-6-5-7-12-27)39-22-21-33-31-14-9-8-13-30(31)32-15-10-16-35(39)41(32)33/h5-26H,3-4H2,1-2H3
• InChIKey: UTQBTPDLXLQSPQ-UHFFFAOYSA-N
• XLogP: 12.35
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 21,21-diethyl-5-fluoranthen-3-yl-10,18-difluoro-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?

The IUPAC name of 21,21-diethyl-5-fluoranthen-3-yl-10,18-difluoro-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene (CID 171403352) is 21,21-diethyl-5-fluoranthen-3-yl-10,18-difluoro-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene.

What is the SMILES notation for 21,21-diethyl-5-fluoranthen-3-yl-10,18-difluoro-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?

The canonical SMILES for 21,21-diethyl-5-fluoranthen-3-yl-10,18-difluoro-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene is CCC1(CC)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccccc2)(c2ccc3c4c(cccc24)-c2ccccc2-3)C=C1.

What is the InChIKey of 21,21-diethyl-5-fluoranthen-3-yl-10,18-difluoro-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?

The InChIKey is UTQBTPDLXLQSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32F2O/c1-3-45(4-2)40-26-29(48)18-20-36(40)42-34-19-17-28(47)25-38(34)44-37(43(42)45)23-24-46(49-44,27-11-6-5-7-12-27)39-22-21-33-31-14-9-8-13-30(31)32-15-10-16-35(39)41(32)33/h5-26H,3-4H2,1-2H3.

What are the key properties of 21,21-diethyl-5-fluoranthen-3-yl-10,18-difluoro-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?

21,21-diethyl-5-fluoranthen-3-yl-10,18-difluoro-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene has a molecular weight of 638.76 g/mol, XLogP of 12.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-diethyl-5-fluoranthen-3-yl-10,18-difluoro-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene is sourced from PubChem (CID 171403352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).