14,14-bis(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-21-(trifluoromethyl)spiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane]

C49H51F3N2O3 — CID 70935669

About 14,14-bis(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-21-(trifluoromethyl)spiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane]

14,14-bis(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-21-(trifluoromethyl)spiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane] (PubChem CID 70935669) has the molecular formula C49H51F3N2O3 and a molecular weight of 772.95 g/mol. Its IUPAC name is 14,14-bis(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-21-(trifluoromethyl)spiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane].

Molecular Properties

• Compound Name: 14,14-bis(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-21-(trifluoromethyl)spiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane]
• PubChem CID: 70935669
• Molecular Formula: C49H51F3N2O3
• Molecular Weight: 772.95 g/mol
• Exact Mass: 772.39
• IUPAC Name: 14,14-bis(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-21-(trifluoromethyl)spiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane]
• SMILES: COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)N(C)C(C(F)(F)F)C(C)N6C)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
• InChI: InChI=1S/C49H51F3N2O3/c1-29-44(49(50,51)52)54(7)40-25-37-36(24-39(40)53(29)6)41-34-12-10-11-13-38(34)47(27-45(2,3)26-46(4,5)28-47)42(41)35-22-23-48(57-43(35)37,30-14-18-32(55-8)19-15-30)31-16-20-33(56-9)21-17-31/h10-25,29,44H,26-28H2,1-9H3
• InChIKey: NJMABMQGBUNNDP-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.95
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14,14-bis(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-21-(trifluoromethyl)spiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane]?

The IUPAC name of 14,14-bis(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-21-(trifluoromethyl)spiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane] (CID 70935669) is 14,14-bis(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-21-(trifluoromethyl)spiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane].

What is the SMILES notation for 14,14-bis(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-21-(trifluoromethyl)spiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane]?

The canonical SMILES for 14,14-bis(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-21-(trifluoromethyl)spiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane] is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)N(C)C(C(F)(F)F)C(C)N6C)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1.

What is the InChIKey of 14,14-bis(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-21-(trifluoromethyl)spiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane]?

The InChIKey is NJMABMQGBUNNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51F3N2O3/c1-29-44(49(50,51)52)54(7)40-25-37-36(24-39(40)53(29)6)41-34-12-10-11-13-38(34)47(27-45(2,3)26-46(4,5)28-47)42(41)35-22-23-48(57-43(35)37,30-14-18-32(55-8)19-15-30)31-16-20-33(56-9)21-17-31/h10-25,29,44H,26-28H2,1-9H3.

What are the key properties of 14,14-bis(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-21-(trifluoromethyl)spiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane]?

14,14-bis(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-21-(trifluoromethyl)spiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane] has a molecular weight of 772.95 g/mol, XLogP of 11.91, 4 rotatable bonds, 0 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',20,22,23-heptamethyl-21-(trifluoromethyl)spiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane] is sourced from PubChem (CID 70935669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).