5,5-difluoro-8-methoxy-13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]

C46H44F2O5 — CID 67968887

About 5,5-difluoro-8-methoxy-13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]

5,5-difluoro-8-methoxy-13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane] (PubChem CID 67968887) has the molecular formula C46H44F2O5 and a molecular weight of 714.85 g/mol. Its IUPAC name is 5,5-difluoro-8-methoxy-13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane].

Molecular Properties

• Compound Name: 5,5-difluoro-8-methoxy-13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]
• PubChem CID: 67968887
• Molecular Formula: C46H44F2O5
• Molecular Weight: 714.85 g/mol
• Exact Mass: 714.32
• IUPAC Name: 5,5-difluoro-8-methoxy-13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]
• SMILES: COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5c6c(c(OC)cc5c3O2)OC(F)(F)C6)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
• InChI: InChI=1S/C46H44F2O5/c1-42(2)24-43(3,4)26-44(25-42)35-11-9-8-10-31(35)38-37-33(22-36(51-7)41-34(37)23-46(47,48)53-41)40-32(39(38)44)20-21-45(52-40,27-12-16-29(49-5)17-13-27)28-14-18-30(50-6)19-15-28/h8-22H,23-26H2,1-7H3
• InChIKey: SKVICSYQCBNMLY-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.85
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-8-methoxy-13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]?

The IUPAC name of 5,5-difluoro-8-methoxy-13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane] (CID 67968887) is 5,5-difluoro-8-methoxy-13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane].

What is the SMILES notation for 5,5-difluoro-8-methoxy-13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]?

The canonical SMILES for 5,5-difluoro-8-methoxy-13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane] is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5c6c(c(OC)cc5c3O2)OC(F)(F)C6)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1.

What is the InChIKey of 5,5-difluoro-8-methoxy-13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]?

The InChIKey is SKVICSYQCBNMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44F2O5/c1-42(2)24-43(3,4)26-44(25-42)35-11-9-8-10-31(35)38-37-33(22-36(51-7)41-34(37)23-46(47,48)53-41)40-32(39(38)44)20-21-45(52-40,27-12-16-29(49-5)17-13-27)28-14-18-30(50-6)19-15-28/h8-22H,23-26H2,1-7H3.

What are the key properties of 5,5-difluoro-8-methoxy-13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]?

5,5-difluoro-8-methoxy-13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane] has a molecular weight of 714.85 g/mol, XLogP of 11.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-difluoro-8-methoxy-13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane] is sourced from PubChem (CID 67968887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).