6-chloro-11-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid)

C36H33ClF9N7O8 — CID 173129446

About 6-chloro-11-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid)

6-chloro-11-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173129446) has the molecular formula C36H33ClF9N7O8 and a molecular weight of 898.14 g/mol. Its IUPAC name is 6-chloro-11-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-chloro-11-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 173129446
• Molecular Formula: C36H33ClF9N7O8
• Molecular Weight: 898.14 g/mol
• Exact Mass: 897.19
• IUPAC Name: 6-chloro-11-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=[N+]([O-])c1ccc(CN2CCN(Cc3cc4cc(c3)Nc3nc(ncc3Cl)Nc3cccc(c3)CC4)CC2)cc1
• InChI: InChI=1S/C30H30ClN7O2.3C2HF3O2/c31-28-18-32-30-34-25-3-1-2-21(15-25)4-5-23-14-24(17-26(16-23)33-29(28)35-30)20-37-12-10-36(11-13-37)19-22-6-8-27(9-7-22)38(39)40;3*3-2(4,5)1(6)7/h1-3,6-9,14-18H,4-5,10-13,19-20H2,(H2,32,33,34,35);3*(H,6,7)
• InChIKey: WPILWYMLESMSMW-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 211.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.14
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-11-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-chloro-11-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid) (CID 173129446) is 6-chloro-11-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-chloro-11-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-chloro-11-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=[N+]([O-])c1ccc(CN2CCN(Cc3cc4cc(c3)Nc3nc(ncc3Cl)Nc3cccc(c3)CC4)CC2)cc1.

What is the InChIKey of 6-chloro-11-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is WPILWYMLESMSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O2.3C2HF3O2/c31-28-18-32-30-34-25-3-1-2-21(15-25)4-5-23-14-24(17-26(16-23)33-29(28)35-30)20-37-12-10-36(11-13-37)19-22-6-8-27(9-7-22)38(39)40;3*3-2(4,5)1(6)7/h1-3,6-9,14-18H,4-5,10-13,19-20H2,(H2,32,33,34,35);3*(H,6,7).

What are the key properties of 6-chloro-11-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid)?

6-chloro-11-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 898.14 g/mol, XLogP of 7.84, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-11-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaene;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173129446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).