tert-butyl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;methane

C56H61ClF12N12O6 — CID 161023623

About tert-butyl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;methane

tert-butyl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;methane (PubChem CID 161023623) has the molecular formula C56H61ClF12N12O6 and a molecular weight of 1261.61 g/mol. Its IUPAC name is tert-butyl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;methane.

Molecular Properties

• Compound Name: tert-butyl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;methane
• PubChem CID: 161023623
• Molecular Formula: C56H61ClF12N12O6
• Molecular Weight: 1261.61 g/mol
• Exact Mass: 1260.43
• IUPAC Name: tert-butyl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;methane
• SMILES: C.Cn1ncc2cc(C(c3ccc4c(cnn4C)c3)N3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)ccc21.Cn1ncc2cc(C(c3ccc4c(cnn4C)c3)N3CCN(C(=O)OC(C)(C)C)CC3)ccc21.O=C(Cl)OC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C26H32N6O2.C25H24F6N6O2.C4HClF6O2.CH4/c1-26(2,3)34-25(33)32-12-10-31(11-13-32)24(18-6-8-22-20(14-18)16-27-29(22)4)19-7-9-23-21(15-19)17-28-30(23)5;1-34-19-5-3-15(11-17(19)13-32-34)21(16-4-6-20-18(12-16)14-33-35(20)2)36-7-9-37(10-8-36)23(38)39-22(24(26,27)28)25(29,30)31;5-2(12)13-1(3(6,7)8)4(9,10)11;/h6-9,14-17,24H,10-13H2,1-5H3;3-6,11-14,21-22H,7-10H2,1-2H3;1H;1H4
• InChIKey: TYRVXQAEGKQBQZ-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 163.14 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.61
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;methane?

The IUPAC name of tert-butyl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;methane (CID 161023623) is tert-butyl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;methane.

What is the SMILES notation for tert-butyl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;methane?

The canonical SMILES for tert-butyl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;methane is C.Cn1ncc2cc(C(c3ccc4c(cnn4C)c3)N3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)ccc21.Cn1ncc2cc(C(c3ccc4c(cnn4C)c3)N3CCN(C(=O)OC(C)(C)C)CC3)ccc21.O=C(Cl)OC(C(F)(F)F)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;methane?

The InChIKey is TYRVXQAEGKQBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2.C25H24F6N6O2.C4HClF6O2.CH4/c1-26(2,3)34-25(33)32-12-10-31(11-13-32)24(18-6-8-22-20(14-18)16-27-29(22)4)19-7-9-23-21(15-19)17-28-30(23)5;1-34-19-5-3-15(11-17(19)13-32-34)21(16-4-6-20-18(12-16)14-33-35(20)2)36-7-9-37(10-8-36)23(38)39-22(24(26,27)28)25(29,30)31;5-2(12)13-1(3(6,7)8)4(9,10)11;/h6-9,14-17,24H,10-13H2,1-5H3;3-6,11-14,21-22H,7-10H2,1-2H3;1H;1H4.

What are the key properties of tert-butyl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;methane?

tert-butyl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;methane has a molecular weight of 1261.61 g/mol, XLogP of 12.39, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;methane is sourced from PubChem (CID 161023623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).