14-(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-14-(4-methylphenyl)-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]

C49H51F3N2O2 — CID 70935661

About 14-(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-14-(4-methylphenyl)-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-(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-14-(4-methylphenyl)-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 70935661) has the molecular formula C49H51F3N2O2 and a molecular weight of 756.95 g/mol. Its IUPAC name is 14-(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-14-(4-methylphenyl)-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-(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-14-(4-methylphenyl)-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: 70935661
• Molecular Formula: C49H51F3N2O2
• Molecular Weight: 756.95 g/mol
• Exact Mass: 756.39
• IUPAC Name: 14-(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-14-(4-methylphenyl)-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(C)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/C49H51F3N2O2/c1-29-14-16-31(17-15-29)48(32-18-20-33(55-9)21-19-32)23-22-35-42-41(34-12-10-11-13-38(34)47(42)27-45(3,4)26-46(5,6)28-47)36-24-39-40(25-37(36)43(35)56-48)54(8)44(49(50,51)52)30(2)53(39)7/h10-25,30,44H,26-28H2,1-9H3
• InChIKey: XCBPHWUNJSAESS-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.95
LogP ≤ 5	12.21
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',20,22,23-heptamethyl-14-(4-methylphenyl)-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-(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-14-(4-methylphenyl)-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 70935661) is 14-(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-14-(4-methylphenyl)-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-(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-14-(4-methylphenyl)-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-(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-14-(4-methylphenyl)-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(C)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-(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-14-(4-methylphenyl)-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 XCBPHWUNJSAESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51F3N2O2/c1-29-14-16-31(17-15-29)48(32-18-20-33(55-9)21-19-32)23-22-35-42-41(34-12-10-11-13-38(34)47(42)27-45(3,4)26-46(5,6)28-47)36-24-39-40(25-37(36)43(35)56-48)54(8)44(49(50,51)52)30(2)53(39)7/h10-25,30,44H,26-28H2,1-9H3.

What are the key properties of 14-(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-14-(4-methylphenyl)-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-(4-methoxyphenyl)-1',1',5',5',20,22,23-heptamethyl-14-(4-methylphenyl)-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 756.95 g/mol, XLogP of 12.21, 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',20,22,23-heptamethyl-14-(4-methylphenyl)-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 70935661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).