21,21-difluoro-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]

C44H42F2N2O3 — CID 70935680

IUPAC21,21-difluoro-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)NC(F)(F)N6)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C44H42F2N2O3/c1-40(2)23-41(3,4)25-42(24-40)34-10-8-7-9-30(34)37-32-21-35-36(48-44(45,46)47-35)22-33(32)39-31(38(37)42)19-20-43(51-39,26-11-15-28(49-5)16-12-26)27-13-17-29(50-6)18-14-27/h7-22,47-48H,23-25H2,1-6H3
InChIKeyVSEAHZPSXUQXPX-UHFFFAOYSA-N
MW684.83 g/mol
LogP11.10
Rot. Bonds4

About 21,21-difluoro-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]

21,21-difluoro-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 70935680) has the molecular formula C44H42F2N2O3 and a molecular weight of 684.83 g/mol. Its IUPAC name is 21,21-difluoro-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 Name21,21-difluoro-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 CID70935680
Molecular FormulaC44H42F2N2O3
Molecular Weight684.83 g/mol
Exact Mass684.32
IUPAC Name21,21-difluoro-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)NC(F)(F)N6)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C44H42F2N2O3/c1-40(2)23-41(3,4)25-42(24-40)34-10-8-7-9-30(34)37-32-21-35-36(48-44(45,46)47-35)22-33(32)39-31(38(37)42)19-20-43(51-39,26-11-15-28(49-5)16-12-26)27-13-17-29(50-6)18-14-27/h7-22,47-48H,23-25H2,1-6H3
InChIKeyVSEAHZPSXUQXPX-UHFFFAOYSA-N
XLogP11.10
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.83
LogP ≤ 511.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 21,21-difluoro-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 21,21-difluoro-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 21,21-difluoro-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 70935680) is 21,21-difluoro-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 21,21-difluoro-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 21,21-difluoro-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)NC(F)(F)N6)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1.
What is the InChIKey of 21,21-difluoro-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 VSEAHZPSXUQXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F2N2O3/c1-40(2)23-41(3,4)25-42(24-40)34-10-8-7-9-30(34)37-32-21-35-36(48-44(45,46)47-35)22-33(32)39-31(38(37)42)19-20-43(51-39,26-11-15-28(49-5)16-12-26)27-13-17-29(50-6)18-14-27/h7-22,47-48H,23-25H2,1-6H3.
What are the key properties of 21,21-difluoro-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]?
21,21-difluoro-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 684.83 g/mol, XLogP of 11.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-difluoro-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 70935680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).