21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,9,20,22-tetramethyl-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

C39H34F2N2O3 — CID 70935700

IUPAC21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,9,20,22-tetramethyl-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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)N(C)C(F)(F)N6C)-c2ccccc2C4(C)C)cc1
InChIInChI=1S/C39H34F2N2O3/c1-37(2)31-10-8-7-9-27(31)34-29-21-32-33(43(4)39(40,41)42(32)3)22-30(29)36-28(35(34)37)19-20-38(46-36,23-11-15-25(44-5)16-12-23)24-13-17-26(45-6)18-14-24/h7-22H,1-6H3
InChIKeyOIUKZBLWCWYGSG-UHFFFAOYSA-N
MW616.71 g/mol
LogP8.95
Rot. Bonds4

About 21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,9,20,22-tetramethyl-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

21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,9,20,22-tetramethyl-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 (PubChem CID 70935700) has the molecular formula C39H34F2N2O3 and a molecular weight of 616.71 g/mol. Its IUPAC name is 21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,9,20,22-tetramethyl-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.

Molecular Properties

Compound Name21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,9,20,22-tetramethyl-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
PubChem CID70935700
Molecular FormulaC39H34F2N2O3
Molecular Weight616.71 g/mol
Exact Mass616.25
IUPAC Name21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,9,20,22-tetramethyl-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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)N(C)C(F)(F)N6C)-c2ccccc2C4(C)C)cc1
InChIInChI=1S/C39H34F2N2O3/c1-37(2)31-10-8-7-9-27(31)34-29-21-32-33(43(4)39(40,41)42(32)3)22-30(29)36-28(35(34)37)19-20-38(46-36,23-11-15-25(44-5)16-12-23)24-13-17-26(45-6)18-14-24/h7-22H,1-6H3
InChIKeyOIUKZBLWCWYGSG-UHFFFAOYSA-N
XLogP8.95
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 58.95
H-Bond Donors ≤ 50
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)-9,9,20,22-tetramethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,9,20,22-tetramethyl-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?
The IUPAC name of 21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,9,20,22-tetramethyl-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 (CID 70935700) is 21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,9,20,22-tetramethyl-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.
What is the SMILES notation for 21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,9,20,22-tetramethyl-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?
The canonical SMILES for 21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,9,20,22-tetramethyl-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 is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)N(C)C(F)(F)N6C)-c2ccccc2C4(C)C)cc1.
What is the InChIKey of 21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,9,20,22-tetramethyl-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?
The InChIKey is OIUKZBLWCWYGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F2N2O3/c1-37(2)31-10-8-7-9-27(31)34-29-21-32-33(43(4)39(40,41)42(32)3)22-30(29)36-28(35(34)37)19-20-38(46-36,23-11-15-25(44-5)16-12-23)24-13-17-26(45-6)18-14-24/h7-22H,1-6H3.
What are the key properties of 21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,9,20,22-tetramethyl-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?
21,21-difluoro-14,14-bis(4-methoxyphenyl)-9,9,20,22-tetramethyl-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 has a molecular weight of 616.71 g/mol, XLogP of 8.95, 4 rotatable bonds, 0 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)-9,9,20,22-tetramethyl-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 is sourced from PubChem (CID 70935700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).