18-fluoro-5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclopentane]

C42H31FO — CID 177090961

About 18-fluoro-5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclopentane]

18-fluoro-5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclopentane] (PubChem CID 177090961) has the molecular formula C42H31FO and a molecular weight of 570.71 g/mol. Its IUPAC name is 18-fluoro-5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclopentane].

Molecular Properties

• Compound Name: 18-fluoro-5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclopentane]
• PubChem CID: 177090961
• Molecular Formula: C42H31FO
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.24
• IUPAC Name: 18-fluoro-5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclopentane]
• SMILES: Fc1ccc2c(c1)C1(CCCC1)c1c3c(c4ccccc4c1-2)OC(c1ccccc1)(c1ccc(-c2ccccc2)cc1)C=C3
• InChI: InChI=1S/C42H31FO/c43-32-21-22-35-37(27-32)41(24-9-10-25-41)39-36-23-26-42(30-13-5-2-6-14-30,44-40(36)34-16-8-7-15-33(34)38(35)39)31-19-17-29(18-20-31)28-11-3-1-4-12-28/h1-8,11-23,26-27H,9-10,24-25H2
• InChIKey: OFOLEYALMCLEGI-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 18-fluoro-5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclopentane]?

The IUPAC name of 18-fluoro-5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclopentane] (CID 177090961) is 18-fluoro-5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclopentane].

What is the SMILES notation for 18-fluoro-5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclopentane]?

The canonical SMILES for 18-fluoro-5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclopentane] is Fc1ccc2c(c1)C1(CCCC1)c1c3c(c4ccccc4c1-2)OC(c1ccccc1)(c1ccc(-c2ccccc2)cc1)C=C3.

What is the InChIKey of 18-fluoro-5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclopentane]?

The InChIKey is OFOLEYALMCLEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31FO/c43-32-21-22-35-37(27-32)41(24-9-10-25-41)39-36-23-26-42(30-13-5-2-6-14-30,44-40(36)34-16-8-7-15-33(34)38(35)39)31-19-17-29(18-20-31)28-11-3-1-4-12-28/h1-8,11-23,26-27H,9-10,24-25H2.

What are the key properties of 18-fluoro-5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclopentane]?

18-fluoro-5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclopentane] has a molecular weight of 570.71 g/mol, XLogP of 10.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 18-fluoro-5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,1'-cyclopentane] is sourced from PubChem (CID 177090961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).