4-(1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaen-14-yl)-N,N-diphenylaniline;14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene

C₁₈₀H₁₀₉F₃N₆OS — CID 161257761

About 4-(1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaen-14-yl)-N,N-diphenylaniline;14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene

4-(1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaen-14-yl)-N,N-diphenylaniline;14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene (PubChem CID 161257761) has the molecular formula C₁₈₀H₁₀₉F₃N₆OS and a molecular weight of 2465.98 g/mol. Its IUPAC name is 4-(1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaen-14-yl)-N,N-diphenylaniline;14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 4-(1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaen-14-yl)-N,N-diphenylaniline;14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
• PubChem CID: 161257761
• Molecular Formula: C₁₈₀H₁₀₉F₃N₆OS
• Molecular Weight: 2465.98 g/mol
• Exact Mass: 2463.86
• IUPAC Name: 4-(1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaen-14-yl)-N,N-diphenylaniline;14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
• SMILES: COc1ccc(-c2cc3c4cc5ccccc5cc4n4c5cc6ccccc6cc5c(c2)c34)cc1.FC(F)(F)c1ccc(-c2cc3c4cc5ccccc5cc4n4c5cc6ccccc6cc5c(c2)c34)cc1.[2H]c1c([2H])c([2H])c(-c2cc3c4cc5ccccc5cc4n4c5cc6ccccc6cc5c(c2)c34)c([2H])c1[2H].c1ccc(N(c2ccccc2)c2ccc(-c3cc4c5cc6ccccc6cc5n5c6cc7ccccc7cc6c(c3)c45)cc2)cc1.c1ccc(Sc2ccc(-c3cc4c5cc6ccccc6cc5n5c6cc7ccccc7cc6c(c3)c45)cc2)cc1
• InChI: InChI=1S/C44H28N2.C38H23NS.C33H18F3N.C33H21NO.C32H19N/c1-3-15-35(16-4-1)45(36-17-5-2-6-18-36)37-21-19-29(20-22-37)34-25-40-38-23-30-11-7-9-13-32(30)27-42(38)46-43-28-33-14-10-8-12-31(33)24-39(43)41(26-34)44(40)46;1-2-12-30(13-3-1)40-31-16-14-24(15-17-31)29-20-34-32-18-25-8-4-6-10-27(25)22-36(32)39-37-23-28-11-7-5-9-26(28)19-33(37)35(21-29)38(34)39;34-33(35,36)25-11-9-19(10-12-25)24-15-28-26-13-20-5-1-3-7-22(20)17-30(26)37-31-18-23-8-4-2-6-21(23)14-27(31)29(16-24)32(28)37;1-35-26-12-10-20(11-13-26)25-16-29-27-14-21-6-2-4-8-23(21)18-31(27)34-32-19-24-9-5-3-7-22(24)15-28(32)30(17-25)33(29)34;1-2-8-20(9-3-1)25-16-28-26-14-21-10-4-6-12-23(21)18-30(26)33-31-19-24-13-7-5-11-22(24)15-27(31)29(17-25)32(28)33/h1-28H;1-23H;1-18H;2-19H,1H3;1-19H/i;;;;1D,2D,3D,8D,9D
• InChIKey: VCDQAQDELLZOEJ-QYMOUSHPSA-N
• XLogP: 50.70
• TPSA: 34.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2465.98
LogP ≤ 5	50.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaen-14-yl)-N,N-diphenylaniline;14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene?

The IUPAC name of 4-(1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaen-14-yl)-N,N-diphenylaniline;14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene (CID 161257761) is 4-(1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaen-14-yl)-N,N-diphenylaniline;14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene.

What is the SMILES notation for 4-(1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaen-14-yl)-N,N-diphenylaniline;14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene?

The canonical SMILES for 4-(1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaen-14-yl)-N,N-diphenylaniline;14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene is COc1ccc(-c2cc3c4cc5ccccc5cc4n4c5cc6ccccc6cc5c(c2)c34)cc1.FC(F)(F)c1ccc(-c2cc3c4cc5ccccc5cc4n4c5cc6ccccc6cc5c(c2)c34)cc1.[2H]c1c([2H])c([2H])c(-c2cc3c4cc5ccccc5cc4n4c5cc6ccccc6cc5c(c2)c34)c([2H])c1[2H].c1ccc(N(c2ccccc2)c2ccc(-c3cc4c5cc6ccccc6cc5n5c6cc7ccccc7cc6c(c3)c45)cc2)cc1.c1ccc(Sc2ccc(-c3cc4c5cc6ccccc6cc5n5c6cc7ccccc7cc6c(c3)c45)cc2)cc1.

What is the InChIKey of 4-(1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaen-14-yl)-N,N-diphenylaniline;14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene?

The InChIKey is VCDQAQDELLZOEJ-QYMOUSHPSA-N. The full InChI is InChI=1S/C44H28N2.C38H23NS.C33H18F3N.C33H21NO.C32H19N/c1-3-15-35(16-4-1)45(36-17-5-2-6-18-36)37-21-19-29(20-22-37)34-25-40-38-23-30-11-7-9-13-32(30)27-42(38)46-43-28-33-14-10-8-12-31(33)24-39(43)41(26-34)44(40)46;1-2-12-30(13-3-1)40-31-16-14-24(15-17-31)29-20-34-32-18-25-8-4-6-10-27(25)22-36(32)39-37-23-28-11-7-5-9-26(28)19-33(37)35(21-29)38(34)39;34-33(35,36)25-11-9-19(10-12-25)24-15-28-26-13-20-5-1-3-7-22(20)17-30(26)37-31-18-23-8-4-2-6-21(23)14-27(31)29(16-24)32(28)37;1-35-26-12-10-20(11-13-26)25-16-29-27-14-21-6-2-4-8-23(21)18-31(27)34-32-19-24-9-5-3-7-22(24)15-28(32)30(17-25)33(29)34;1-2-8-20(9-3-1)25-16-28-26-14-21-10-4-6-12-23(21)18-30(26)33-31-19-24-13-7-5-11-22(24)15-27(31)29(17-25)32(28)33/h1-28H;1-23H;1-18H;2-19H,1H3;1-19H/i;;;;1D,2D,3D,8D,9D.

What are the key properties of 4-(1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaen-14-yl)-N,N-diphenylaniline;14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene?

4-(1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaen-14-yl)-N,N-diphenylaniline;14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene has a molecular weight of 2465.98 g/mol, XLogP of 50.70, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaen-14-yl)-N,N-diphenylaniline;14-(4-methoxyphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(2,3,4,5,6-pentadeuteriophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(4-phenylsulfanylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-[4-(trifluoromethyl)phenyl]-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene is sourced from PubChem (CID 161257761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161257761 — identifiers, structure, computed properties (public domain)

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