14,14-bis(4-methoxyphenyl)-1',1',5',5',21,22-hexamethyl-21-(trifluoromethyl)spiro[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]

C47H47F3N2O3 — CID 70935678

IUPAC14,14-bis(4-methoxyphenyl)-1',1',5',5',21,22-hexamethyl-21-(trifluoromethyl)spiro[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(C)(C(F)(F)F)N6C)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C47H47F3N2O3/c1-42(2)25-43(3,4)27-45(26-42)36-12-10-9-11-32(36)39-34-24-38-37(51-44(5,52(38)6)47(48,49)50)23-35(34)41-33(40(39)45)21-22-46(55-41,28-13-17-30(53-7)18-14-28)29-15-19-31(54-8)20-16-29/h9-24,51H,25-27H2,1-8H3
InChIKeyAYHHLIPUUUNXRI-UHFFFAOYSA-N
MW744.90 g/mol
LogP11.85
Rot. Bonds4

About 14,14-bis(4-methoxyphenyl)-1',1',5',5',21,22-hexamethyl-21-(trifluoromethyl)spiro[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]

14,14-bis(4-methoxyphenyl)-1',1',5',5',21,22-hexamethyl-21-(trifluoromethyl)spiro[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 70935678) has the molecular formula C47H47F3N2O3 and a molecular weight of 744.90 g/mol. Its IUPAC name is 14,14-bis(4-methoxyphenyl)-1',1',5',5',21,22-hexamethyl-21-(trifluoromethyl)spiro[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 Name14,14-bis(4-methoxyphenyl)-1',1',5',5',21,22-hexamethyl-21-(trifluoromethyl)spiro[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 CID70935678
Molecular FormulaC47H47F3N2O3
Molecular Weight744.90 g/mol
Exact Mass744.35
IUPAC Name14,14-bis(4-methoxyphenyl)-1',1',5',5',21,22-hexamethyl-21-(trifluoromethyl)spiro[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(C)(C(F)(F)F)N6C)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C47H47F3N2O3/c1-42(2)25-43(3,4)27-45(26-42)36-12-10-9-11-32(36)39-34-24-38-37(51-44(5,52(38)6)47(48,49)50)23-35(34)41-33(40(39)45)21-22-46(55-41,28-13-17-30(53-7)18-14-28)29-15-19-31(54-8)20-16-29/h9-24,51H,25-27H2,1-8H3
InChIKeyAYHHLIPUUUNXRI-UHFFFAOYSA-N
XLogP11.85
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.90
LogP ≤ 511.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 14,14-bis(4-methoxyphenyl)-1',1',5',5',21,22-hexamethyl-21-(trifluoromethyl)spiro[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 14,14-bis(4-methoxyphenyl)-1',1',5',5',21,22-hexamethyl-21-(trifluoromethyl)spiro[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 14,14-bis(4-methoxyphenyl)-1',1',5',5',21,22-hexamethyl-21-(trifluoromethyl)spiro[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 70935678) is 14,14-bis(4-methoxyphenyl)-1',1',5',5',21,22-hexamethyl-21-(trifluoromethyl)spiro[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 14,14-bis(4-methoxyphenyl)-1',1',5',5',21,22-hexamethyl-21-(trifluoromethyl)spiro[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 14,14-bis(4-methoxyphenyl)-1',1',5',5',21,22-hexamethyl-21-(trifluoromethyl)spiro[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(C)(C(F)(F)F)N6C)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1.
What is the InChIKey of 14,14-bis(4-methoxyphenyl)-1',1',5',5',21,22-hexamethyl-21-(trifluoromethyl)spiro[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 AYHHLIPUUUNXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47F3N2O3/c1-42(2)25-43(3,4)27-45(26-42)36-12-10-9-11-32(36)39-34-24-38-37(51-44(5,52(38)6)47(48,49)50)23-35(34)41-33(40(39)45)21-22-46(55-41,28-13-17-30(53-7)18-14-28)29-15-19-31(54-8)20-16-29/h9-24,51H,25-27H2,1-8H3.
What are the key properties of 14,14-bis(4-methoxyphenyl)-1',1',5',5',21,22-hexamethyl-21-(trifluoromethyl)spiro[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]?
14,14-bis(4-methoxyphenyl)-1',1',5',5',21,22-hexamethyl-21-(trifluoromethyl)spiro[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 744.90 g/mol, XLogP of 11.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-bis(4-methoxyphenyl)-1',1',5',5',21,22-hexamethyl-21-(trifluoromethyl)spiro[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 70935678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).