20,21,21,22-tetrafluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]

C44H40F4N2O3 — CID 89115133

IUPAC20,21,21,22-tetrafluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)N(F)C(F)(F)N6F)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C44H40F4N2O3/c1-40(2)23-41(3,4)25-42(24-40)34-10-8-7-9-30(34)37-32-21-35-36(50(48)44(45,46)49(35)47)22-33(32)39-31(38(37)42)19-20-43(53-39,26-11-15-28(51-5)16-12-26)27-13-17-29(52-6)18-14-27/h7-22H,23-25H2,1-6H3
InChIKeyWIZVKPQAFKBJSF-UHFFFAOYSA-N
MW720.81 g/mol
LogP11.65
Rot. Bonds4

About 20,21,21,22-tetrafluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]

20,21,21,22-tetrafluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane] (PubChem CID 89115133) has the molecular formula C44H40F4N2O3 and a molecular weight of 720.81 g/mol. Its IUPAC name is 20,21,21,22-tetrafluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane].

Molecular Properties

Compound Name20,21,21,22-tetrafluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]
PubChem CID89115133
Molecular FormulaC44H40F4N2O3
Molecular Weight720.81 g/mol
Exact Mass720.30
IUPAC Name20,21,21,22-tetrafluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)N(F)C(F)(F)N6F)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C44H40F4N2O3/c1-40(2)23-41(3,4)25-42(24-40)34-10-8-7-9-30(34)37-32-21-35-36(50(48)44(45,46)49(35)47)22-33(32)39-31(38(37)42)19-20-43(53-39,26-11-15-28(51-5)16-12-26)27-13-17-29(52-6)18-14-27/h7-22H,23-25H2,1-6H3
InChIKeyWIZVKPQAFKBJSF-UHFFFAOYSA-N
XLogP11.65
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.81
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 20,21,21,22-tetrafluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20,21,21,22-tetrafluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]?
The IUPAC name of 20,21,21,22-tetrafluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane] (CID 89115133) is 20,21,21,22-tetrafluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane].
What is the SMILES notation for 20,21,21,22-tetrafluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]?
The canonical SMILES for 20,21,21,22-tetrafluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane] is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)N(F)C(F)(F)N6F)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1.
What is the InChIKey of 20,21,21,22-tetrafluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]?
The InChIKey is WIZVKPQAFKBJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40F4N2O3/c1-40(2)23-41(3,4)25-42(24-40)34-10-8-7-9-30(34)37-32-21-35-36(50(48)44(45,46)49(35)47)22-33(32)39-31(38(37)42)19-20-43(53-39,26-11-15-28(51-5)16-12-26)27-13-17-29(52-6)18-14-27/h7-22H,23-25H2,1-6H3.
What are the key properties of 20,21,21,22-tetrafluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]?
20,21,21,22-tetrafluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane] has a molecular weight of 720.81 g/mol, XLogP of 11.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20,21,21,22-tetrafluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane] is sourced from PubChem (CID 89115133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).