21,21-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[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),17,19(23)-octaene-9,3'-cyclohexane]

C45H46F2N2O3 — CID 70935673

IUPAC21,21-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[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),17,19(23)-octaene-9,3'-cyclohexane]
SMILESCOc1ccc(C2(c3ccc(OC)cc3)CCc3c4c(c5cc6c(cc5c3O2)NC(F)(F)N6C)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C45H46F2N2O3/c1-41(2)24-42(3,4)26-43(25-41)35-11-9-8-10-31(35)38-33-23-37-36(48-45(46,47)49(37)5)22-34(33)40-32(39(38)43)20-21-44(52-40,27-12-16-29(50-6)17-13-27)28-14-18-30(51-7)19-15-28/h8-19,22-23,48H,20-21,24-26H2,1-7H3
InChIKeyYOWDDELKPXCTRE-UHFFFAOYSA-N
MW700.87 g/mol
LogP11.04
Rot. Bonds4

About 21,21-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[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),17,19(23)-octaene-9,3'-cyclohexane]

21,21-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[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),17,19(23)-octaene-9,3'-cyclohexane] (PubChem CID 70935673) has the molecular formula C45H46F2N2O3 and a molecular weight of 700.87 g/mol. Its IUPAC name is 21,21-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[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),17,19(23)-octaene-9,3'-cyclohexane].

Molecular Properties

Compound Name21,21-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[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),17,19(23)-octaene-9,3'-cyclohexane]
PubChem CID70935673
Molecular FormulaC45H46F2N2O3
Molecular Weight700.87 g/mol
Exact Mass700.35
IUPAC Name21,21-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[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),17,19(23)-octaene-9,3'-cyclohexane]
SMILESCOc1ccc(C2(c3ccc(OC)cc3)CCc3c4c(c5cc6c(cc5c3O2)NC(F)(F)N6C)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C45H46F2N2O3/c1-41(2)24-42(3,4)26-43(25-41)35-11-9-8-10-31(35)38-33-23-37-36(48-45(46,47)49(37)5)22-34(33)40-32(39(38)43)20-21-44(52-40,27-12-16-29(50-6)17-13-27)28-14-18-30(51-7)19-15-28/h8-19,22-23,48H,20-21,24-26H2,1-7H3
InChIKeyYOWDDELKPXCTRE-UHFFFAOYSA-N
XLogP11.04
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.87
LogP ≤ 511.04
H-Bond Donors ≤ 51
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',22-pentamethylspiro[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),17,19(23)-octaene-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',22-pentamethylspiro[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),17,19(23)-octaene-9,3'-cyclohexane]?
The IUPAC name of 21,21-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[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),17,19(23)-octaene-9,3'-cyclohexane] (CID 70935673) is 21,21-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[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),17,19(23)-octaene-9,3'-cyclohexane].
What is the SMILES notation for 21,21-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[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),17,19(23)-octaene-9,3'-cyclohexane]?
The canonical SMILES for 21,21-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[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),17,19(23)-octaene-9,3'-cyclohexane] is COc1ccc(C2(c3ccc(OC)cc3)CCc3c4c(c5cc6c(cc5c3O2)NC(F)(F)N6C)-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',22-pentamethylspiro[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),17,19(23)-octaene-9,3'-cyclohexane]?
The InChIKey is YOWDDELKPXCTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46F2N2O3/c1-41(2)24-42(3,4)26-43(25-41)35-11-9-8-10-31(35)38-33-23-37-36(48-45(46,47)49(37)5)22-34(33)40-32(39(38)43)20-21-44(52-40,27-12-16-29(50-6)17-13-27)28-14-18-30(51-7)19-15-28/h8-19,22-23,48H,20-21,24-26H2,1-7H3.
What are the key properties of 21,21-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[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),17,19(23)-octaene-9,3'-cyclohexane]?
21,21-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[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),17,19(23)-octaene-9,3'-cyclohexane] has a molecular weight of 700.87 g/mol, XLogP of 11.04, 4 rotatable bonds, 1 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',22-pentamethylspiro[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),17,19(23)-octaene-9,3'-cyclohexane] is sourced from PubChem (CID 70935673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).