14-(4-methoxyphenyl)-1',1',5',5',20,21,22-heptamethyl-14-(4-methylphenyl)-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]

C48H49F3N2O2 — CID 70935649

About 14-(4-methoxyphenyl)-1',1',5',5',20,21,22-heptamethyl-14-(4-methylphenyl)-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-(4-methoxyphenyl)-1',1',5',5',20,21,22-heptamethyl-14-(4-methylphenyl)-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 70935649) has the molecular formula C48H49F3N2O2 and a molecular weight of 742.93 g/mol. Its IUPAC name is 14-(4-methoxyphenyl)-1',1',5',5',20,21,22-heptamethyl-14-(4-methylphenyl)-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 Name: 14-(4-methoxyphenyl)-1',1',5',5',20,21,22-heptamethyl-14-(4-methylphenyl)-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: 70935649
• Molecular Formula: C48H49F3N2O2
• Molecular Weight: 742.93 g/mol
• Exact Mass: 742.37
• IUPAC Name: 14-(4-methoxyphenyl)-1',1',5',5',20,21,22-heptamethyl-14-(4-methylphenyl)-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]
• SMILES: COc1ccc(C2(c3ccc(C)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)N(C)C(C)(C(F)(F)F)N6C)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
• InChI: InChI=1S/C48H49F3N2O2/c1-29-14-16-30(17-15-29)47(31-18-20-32(54-9)21-19-31)23-22-34-41-40(33-12-10-11-13-37(33)46(41)27-43(2,3)26-44(4,5)28-46)35-24-38-39(25-36(35)42(34)55-47)53(8)45(6,52(38)7)48(49,50)51/h10-25H,26-28H2,1-9H3
• InChIKey: SXKRYAFDOXNBDQ-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.93
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14-(4-methoxyphenyl)-1',1',5',5',20,21,22-heptamethyl-14-(4-methylphenyl)-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-(4-methoxyphenyl)-1',1',5',5',20,21,22-heptamethyl-14-(4-methylphenyl)-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 70935649) is 14-(4-methoxyphenyl)-1',1',5',5',20,21,22-heptamethyl-14-(4-methylphenyl)-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-(4-methoxyphenyl)-1',1',5',5',20,21,22-heptamethyl-14-(4-methylphenyl)-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-(4-methoxyphenyl)-1',1',5',5',20,21,22-heptamethyl-14-(4-methylphenyl)-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(C)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)N(C)C(C)(C(F)(F)F)N6C)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1.

What is the InChIKey of 14-(4-methoxyphenyl)-1',1',5',5',20,21,22-heptamethyl-14-(4-methylphenyl)-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 SXKRYAFDOXNBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49F3N2O2/c1-29-14-16-30(17-15-29)47(31-18-20-32(54-9)21-19-31)23-22-34-41-40(33-12-10-11-13-37(33)46(41)27-43(2,3)26-44(4,5)28-46)35-24-38-39(25-36(35)42(34)55-47)53(8)45(6,52(38)7)48(49,50)51/h10-25H,26-28H2,1-9H3.

What are the key properties of 14-(4-methoxyphenyl)-1',1',5',5',20,21,22-heptamethyl-14-(4-methylphenyl)-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-(4-methoxyphenyl)-1',1',5',5',20,21,22-heptamethyl-14-(4-methylphenyl)-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 742.93 g/mol, XLogP of 12.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-methoxyphenyl)-1',1',5',5',20,21,22-heptamethyl-14-(4-methylphenyl)-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 70935649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).