3,6,9,12,17-pentazapentacyclo[12.8.0.03,7.08,12.016,21]docosa-1(14),4,6,8,10,15,17,19,21-nonaene;1-propyl-2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]imidazole;3,6,9,12-tetrazatetracyclo[12.4.0.03,7.08,12]octadeca-1(18),4,6,8,10,14,16-heptaene

C43H40F3N13 — CID 159699206

About 3,6,9,12,17-pentazapentacyclo[12.8.0.03,7.08,12.016,21]docosa-1(14),4,6,8,10,15,17,19,21-nonaene;1-propyl-2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]imidazole;3,6,9,12-tetrazatetracyclo[12.4.0.03,7.08,12]octadeca-1(18),4,6,8,10,14,16-heptaene

3,6,9,12,17-pentazapentacyclo[12.8.0.03,7.08,12.016,21]docosa-1(14),4,6,8,10,15,17,19,21-nonaene;1-propyl-2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]imidazole;3,6,9,12-tetrazatetracyclo[12.4.0.03,7.08,12]octadeca-1(18),4,6,8,10,14,16-heptaene (PubChem CID 159699206) has the molecular formula C43H40F3N13 and a molecular weight of 795.88 g/mol. Its IUPAC name is 3,6,9,12,17-pentazapentacyclo[12.8.0.03,7.08,12.016,21]docosa-1(14),4,6,8,10,15,17,19,21-nonaene;1-propyl-2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]imidazole;3,6,9,12-tetrazatetracyclo[12.4.0.03,7.08,12]octadeca-1(18),4,6,8,10,14,16-heptaene.

Molecular Properties

• Compound Name: 3,6,9,12,17-pentazapentacyclo[12.8.0.03,7.08,12.016,21]docosa-1(14),4,6,8,10,15,17,19,21-nonaene;1-propyl-2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]imidazole;3,6,9,12-tetrazatetracyclo[12.4.0.03,7.08,12]octadeca-1(18),4,6,8,10,14,16-heptaene
• PubChem CID: 159699206
• Molecular Formula: C43H40F3N13
• Molecular Weight: 795.88 g/mol
• Exact Mass: 795.35
• IUPAC Name: 3,6,9,12,17-pentazapentacyclo[12.8.0.03,7.08,12.016,21]docosa-1(14),4,6,8,10,15,17,19,21-nonaene;1-propyl-2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]imidazole;3,6,9,12-tetrazatetracyclo[12.4.0.03,7.08,12]octadeca-1(18),4,6,8,10,14,16-heptaene
• SMILES: CCCn1ccnc1-c1nccn1CCC(F)(F)F.c1ccc2c(c1)Cn1ccnc1-c1nccn1C2.c1cnc2cc3c(cc2c1)Cn1ccnc1-c1nccn1C3
• InChI: InChI=1S/C17H13N5.C14H12N4.C12H15F3N4/c1-2-12-8-13-10-21-6-4-19-16(21)17-20-5-7-22(17)11-14(13)9-15(12)18-3-1;1-2-4-12-10-18-8-6-16-14(18)13-15-5-7-17(13)9-11(12)3-1;1-2-6-18-8-4-16-10(18)11-17-5-9-19(11)7-3-12(13,14)15/h1-9H,10-11H2;1-8H,9-10H2;4-5,8-9H,2-3,6-7H2,1H3
• InChIKey: MXKFRHQZAQINCY-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 119.81 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.88
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3,6,9,12,17-pentazapentacyclo[12.8.0.03,7.08,12.016,21]docosa-1(14),4,6,8,10,15,17,19,21-nonaene;1-propyl-2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]imidazole;3,6,9,12-tetrazatetracyclo[12.4.0.03,7.08,12]octadeca-1(18),4,6,8,10,14,16-heptaene?

The IUPAC name of 3,6,9,12,17-pentazapentacyclo[12.8.0.03,7.08,12.016,21]docosa-1(14),4,6,8,10,15,17,19,21-nonaene;1-propyl-2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]imidazole;3,6,9,12-tetrazatetracyclo[12.4.0.03,7.08,12]octadeca-1(18),4,6,8,10,14,16-heptaene (CID 159699206) is 3,6,9,12,17-pentazapentacyclo[12.8.0.03,7.08,12.016,21]docosa-1(14),4,6,8,10,15,17,19,21-nonaene;1-propyl-2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]imidazole;3,6,9,12-tetrazatetracyclo[12.4.0.03,7.08,12]octadeca-1(18),4,6,8,10,14,16-heptaene.

What is the SMILES notation for 3,6,9,12,17-pentazapentacyclo[12.8.0.03,7.08,12.016,21]docosa-1(14),4,6,8,10,15,17,19,21-nonaene;1-propyl-2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]imidazole;3,6,9,12-tetrazatetracyclo[12.4.0.03,7.08,12]octadeca-1(18),4,6,8,10,14,16-heptaene?

The canonical SMILES for 3,6,9,12,17-pentazapentacyclo[12.8.0.03,7.08,12.016,21]docosa-1(14),4,6,8,10,15,17,19,21-nonaene;1-propyl-2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]imidazole;3,6,9,12-tetrazatetracyclo[12.4.0.03,7.08,12]octadeca-1(18),4,6,8,10,14,16-heptaene is CCCn1ccnc1-c1nccn1CCC(F)(F)F.c1ccc2c(c1)Cn1ccnc1-c1nccn1C2.c1cnc2cc3c(cc2c1)Cn1ccnc1-c1nccn1C3.

What is the InChIKey of 3,6,9,12,17-pentazapentacyclo[12.8.0.03,7.08,12.016,21]docosa-1(14),4,6,8,10,15,17,19,21-nonaene;1-propyl-2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]imidazole;3,6,9,12-tetrazatetracyclo[12.4.0.03,7.08,12]octadeca-1(18),4,6,8,10,14,16-heptaene?

The InChIKey is MXKFRHQZAQINCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5.C14H12N4.C12H15F3N4/c1-2-12-8-13-10-21-6-4-19-16(21)17-20-5-7-22(17)11-14(13)9-15(12)18-3-1;1-2-4-12-10-18-8-6-16-14(18)13-15-5-7-17(13)9-11(12)3-1;1-2-6-18-8-4-16-10(18)11-17-5-9-19(11)7-3-12(13,14)15/h1-9H,10-11H2;1-8H,9-10H2;4-5,8-9H,2-3,6-7H2,1H3.

What are the key properties of 3,6,9,12,17-pentazapentacyclo[12.8.0.03,7.08,12.016,21]docosa-1(14),4,6,8,10,15,17,19,21-nonaene;1-propyl-2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]imidazole;3,6,9,12-tetrazatetracyclo[12.4.0.03,7.08,12]octadeca-1(18),4,6,8,10,14,16-heptaene?

3,6,9,12,17-pentazapentacyclo[12.8.0.03,7.08,12.016,21]docosa-1(14),4,6,8,10,15,17,19,21-nonaene;1-propyl-2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]imidazole;3,6,9,12-tetrazatetracyclo[12.4.0.03,7.08,12]octadeca-1(18),4,6,8,10,14,16-heptaene has a molecular weight of 795.88 g/mol, XLogP of 7.97, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6,9,12,17-pentazapentacyclo[12.8.0.03,7.08,12.016,21]docosa-1(14),4,6,8,10,15,17,19,21-nonaene;1-propyl-2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]imidazole;3,6,9,12-tetrazatetracyclo[12.4.0.03,7.08,12]octadeca-1(18),4,6,8,10,14,16-heptaene is sourced from PubChem (CID 159699206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).