13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;4-phenoxy-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene

C100H106F3N15O — CID 157139583

About 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;4-phenoxy-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene

13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;4-phenoxy-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene (PubChem CID 157139583) has the molecular formula C100H106F3N15O and a molecular weight of 1591.05 g/mol. Its IUPAC name is 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;4-phenoxy-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene.

Molecular Properties

• Compound Name: 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;4-phenoxy-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
• PubChem CID: 157139583
• Molecular Formula: C100H106F3N15O
• Molecular Weight: 1591.05 g/mol
• Exact Mass: 1589.87
• IUPAC Name: 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;4-phenoxy-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
• SMILES: CC(C)N1c2ccc(Oc3ccccc3)nc2N2c3ccccc3CC21.CC(C)c1cc(C(C)C)c(-c2ccc3c(n2)N2c4ccccc4CC2N3C(C)C)c(C(C)C)c1.CN1c2cc(C(F)(F)F)cnc2N2c3ccccc3CC12.CN1c2cccnc2N2c3ccc(C(C)(C)C)cc3CC12.CN1c2cccnc2N2c3ccccc3CC12
• InChI: InChI=1S/C31H39N3.C22H21N3O.C18H21N3.C15H12F3N3.C14H13N3/c1-18(2)23-15-24(19(3)4)30(25(16-23)20(5)6)26-13-14-28-31(32-26)34-27-12-10-9-11-22(27)17-29(34)33(28)21(7)8;1-15(2)24-19-12-13-20(26-17-9-4-3-5-10-17)23-22(19)25-18-11-7-6-8-16(18)14-21(24)25;1-18(2,3)13-7-8-14-12(10-13)11-16-20(4)15-6-5-9-19-17(15)21(14)16;1-20-12-7-10(15(16,17)18)8-19-14(12)21-11-5-3-2-4-9(11)6-13(20)21;1-16-12-7-4-8-15-14(12)17-11-6-3-2-5-10(11)9-13(16)17/h9-16,18-21,29H,17H2,1-8H3;3-13,15,21H,14H2,1-2H3;5-10,16H,11H2,1-4H3;2-5,7-8,13H,6H2,1H3;2-8,13H,9H2,1H3
• InChIKey: AKAOKLMZOHGSOH-UHFFFAOYSA-N
• XLogP: 23.46
• TPSA: 106.08 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.05
LogP ≤ 5	23.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;4-phenoxy-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene?

The IUPAC name of 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;4-phenoxy-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene (CID 157139583) is 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;4-phenoxy-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene.

What is the SMILES notation for 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;4-phenoxy-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene?

The canonical SMILES for 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;4-phenoxy-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene is CC(C)N1c2ccc(Oc3ccccc3)nc2N2c3ccccc3CC21.CC(C)c1cc(C(C)C)c(-c2ccc3c(n2)N2c4ccccc4CC2N3C(C)C)c(C(C)C)c1.CN1c2cc(C(F)(F)F)cnc2N2c3ccccc3CC12.CN1c2cccnc2N2c3ccc(C(C)(C)C)cc3CC12.CN1c2cccnc2N2c3ccccc3CC12.

What is the InChIKey of 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;4-phenoxy-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene?

The InChIKey is AKAOKLMZOHGSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3.C22H21N3O.C18H21N3.C15H12F3N3.C14H13N3/c1-18(2)23-15-24(19(3)4)30(25(16-23)20(5)6)26-13-14-28-31(32-26)34-27-12-10-9-11-22(27)17-29(34)33(28)21(7)8;1-15(2)24-19-12-13-20(26-17-9-4-3-5-10-17)23-22(19)25-18-11-7-6-8-16(18)14-21(24)25;1-18(2,3)13-7-8-14-12(10-13)11-16-20(4)15-6-5-9-19-17(15)21(14)16;1-20-12-7-10(15(16,17)18)8-19-14(12)21-11-5-3-2-4-9(11)6-13(20)21;1-16-12-7-4-8-15-14(12)17-11-6-3-2-5-10(11)9-13(16)17/h9-16,18-21,29H,17H2,1-8H3;3-13,15,21H,14H2,1-2H3;5-10,16H,11H2,1-4H3;2-5,7-8,13H,6H2,1H3;2-8,13H,9H2,1H3.

What are the key properties of 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;4-phenoxy-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene?

13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;4-phenoxy-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene has a molecular weight of 1591.05 g/mol, XLogP of 23.46, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;4-phenoxy-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene is sourced from PubChem (CID 157139583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).