13,13-dimethyl-28-phenyl-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-13-oxa-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaene

C166H104N12OS — CID 159679844

About 13,13-dimethyl-28-phenyl-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-13-oxa-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaene

13,13-dimethyl-28-phenyl-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-13-oxa-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaene (PubChem CID 159679844) has the molecular formula C166H104N12OS and a molecular weight of 2314.81 g/mol. Its IUPAC name is 13,13-dimethyl-28-phenyl-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-13-oxa-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 13,13-dimethyl-28-phenyl-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-13-oxa-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaene
• PubChem CID: 159679844
• Molecular Formula: C166H104N12OS
• Molecular Weight: 2314.81 g/mol
• Exact Mass: 2312.82
• IUPAC Name: 13,13-dimethyl-28-phenyl-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-13-oxa-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaene
• SMILES: CC1(C)c2ccc3c4c5ccccc5ccc4n(-c4ccccc4)c3c2-c2ccc3ccccc3c21.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc5ccccc5c4c4ccc5sc6ccc7ccccc7c6c5c43)n2)cc1.c1ccc(-c2cc(-n3c4cc5ccccc5cc4c4ccc5oc6c7ccccc7ccc6c5c43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5ccccc5cc4c4ccc5c6c7ccccc7ccc6n(-c6ccccc6)c5c43)n2)cc1
• InChI: InChI=1S/C47H29N5.C42H25N3O.C42H25N3S.C35H25N/c1-4-15-31(16-5-1)45-48-46(32-17-6-2-7-18-32)50-47(49-45)52-41-29-34-20-11-10-19-33(34)28-39(41)37-25-26-38-42-36-23-13-12-14-30(36)24-27-40(42)51(44(38)43(37)52)35-21-8-3-9-22-35;1-3-12-27(13-4-1)35-25-38(44-42(43-35)28-14-5-2-6-15-28)45-36-24-30-17-8-7-16-29(30)23-34(36)32-21-22-37-39(40(32)45)33-20-19-26-11-9-10-18-31(26)41(33)46-37;1-3-13-28(14-4-1)33-25-34(29-15-5-2-6-16-29)44-42(43-33)45-35-22-19-26-11-7-9-17-30(26)38(35)32-21-24-37-40(41(32)45)39-31-18-10-8-12-27(31)20-23-36(39)46-37;1-35(2)29-20-19-28-31-25-14-8-6-10-22(25)17-21-30(31)36(24-12-4-3-5-13-24)34(28)32(29)27-18-16-23-11-7-9-15-26(23)33(27)35/h1-29H;2*1-25H;3-21H,1-2H3
• InChIKey: MVBORKGAYGTQKO-UHFFFAOYSA-N
• XLogP: 43.80
• TPSA: 128.02 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2314.81
LogP ≤ 5	43.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-28-phenyl-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-13-oxa-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 13,13-dimethyl-28-phenyl-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-13-oxa-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaene (CID 159679844) is 13,13-dimethyl-28-phenyl-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-13-oxa-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 13,13-dimethyl-28-phenyl-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-13-oxa-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 13,13-dimethyl-28-phenyl-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-13-oxa-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaene is CC1(C)c2ccc3c4c5ccccc5ccc4n(-c4ccccc4)c3c2-c2ccc3ccccc3c21.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc5ccccc5c4c4ccc5sc6ccc7ccccc7c6c5c43)n2)cc1.c1ccc(-c2cc(-n3c4cc5ccccc5cc4c4ccc5oc6c7ccccc7ccc6c5c43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5ccccc5cc4c4ccc5c6c7ccccc7ccc6n(-c6ccccc6)c5c43)n2)cc1.

What is the InChIKey of 13,13-dimethyl-28-phenyl-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-13-oxa-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaene?

The InChIKey is MVBORKGAYGTQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5.C42H25N3O.C42H25N3S.C35H25N/c1-4-15-31(16-5-1)45-48-46(32-17-6-2-7-18-32)50-47(49-45)52-41-29-34-20-11-10-19-33(34)28-39(41)37-25-26-38-42-36-23-13-12-14-30(36)24-27-40(42)51(44(38)43(37)52)35-21-8-3-9-22-35;1-3-12-27(13-4-1)35-25-38(44-42(43-35)28-14-5-2-6-15-28)45-36-24-30-17-8-7-16-29(30)23-34(36)32-21-22-37-39(40(32)45)33-20-19-26-11-9-10-18-31(26)41(33)46-37;1-3-13-28(14-4-1)33-25-34(29-15-5-2-6-16-29)44-42(43-33)45-35-22-19-26-11-7-9-17-30(26)38(35)32-21-24-37-40(41(32)45)39-31-18-10-8-12-27(31)20-23-36(39)46-37;1-35(2)29-20-19-28-31-25-14-8-6-10-22(25)17-21-30(31)36(24-12-4-3-5-13-24)34(28)32(29)27-18-16-23-11-7-9-15-26(23)33(27)35/h1-29H;2*1-25H;3-21H,1-2H3.

What are the key properties of 13,13-dimethyl-28-phenyl-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-13-oxa-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaene?

13,13-dimethyl-28-phenyl-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-13-oxa-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaene has a molecular weight of 2314.81 g/mol, XLogP of 43.80, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 13,13-dimethyl-28-phenyl-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;28-(2,6-diphenylpyrimidin-4-yl)-13-oxa-28-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;28-(4,6-diphenylpyrimidin-2-yl)-13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 159679844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).