4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]pyridine;tert-butyl N-[2-[4-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide

C40H48BBrF3N12O4- — CID 161085103

About 4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]pyridine;tert-butyl N-[2-[4-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide

4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]pyridine;tert-butyl N-[2-[4-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide (PubChem CID 161085103) has the molecular formula C40H48BBrF3N12O4- and a molecular weight of 908.61 g/mol. Its IUPAC name is 4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]pyridine;tert-butyl N-[2-[4-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide.

Molecular Properties

• Compound Name: 4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]pyridine;tert-butyl N-[2-[4-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide
• PubChem CID: 161085103
• Molecular Formula: C40H48BBrF3N12O4-
• Molecular Weight: 908.61 g/mol
• Exact Mass: 907.32
• IUPAC Name: 4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]pyridine;tert-butyl N-[2-[4-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide
• SMILES: Brc1ccc(-c2nnn(Cc3ccncc3)n2)cc1.CC(C)(C)OC(=O)NCC[B-](F)(F)F.CC(C)(C)OC(=O)NCCc1ccc(-c2nnn(Cc3ccncc3)n2)cc1
• InChI: InChI=1S/C20H24N6O2.C13H10BrN5.C7H14BF3NO2/c1-20(2,3)28-19(27)22-13-10-15-4-6-17(7-5-15)18-23-25-26(24-18)14-16-8-11-21-12-9-16;14-12-3-1-11(2-4-12)13-16-18-19(17-13)9-10-5-7-15-8-6-10;1-7(2,3)14-6(13)12-5-4-8(9,10)11/h4-9,11-12H,10,13-14H2,1-3H3,(H,22,27);1-8H,9H2;4-5H2,1-3H3,(H,12,13)/q;;-1
• InChIKey: UGKDFENAJJNOKG-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 189.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.61
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]pyridine;tert-butyl N-[2-[4-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide?

The IUPAC name of 4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]pyridine;tert-butyl N-[2-[4-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide (CID 161085103) is 4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]pyridine;tert-butyl N-[2-[4-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide.

What is the SMILES notation for 4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]pyridine;tert-butyl N-[2-[4-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide?

The canonical SMILES for 4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]pyridine;tert-butyl N-[2-[4-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide is Brc1ccc(-c2nnn(Cc3ccncc3)n2)cc1.CC(C)(C)OC(=O)NCC[B-](F)(F)F.CC(C)(C)OC(=O)NCCc1ccc(-c2nnn(Cc3ccncc3)n2)cc1.

What is the InChIKey of 4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]pyridine;tert-butyl N-[2-[4-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide?

The InChIKey is UGKDFENAJJNOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2.C13H10BrN5.C7H14BF3NO2/c1-20(2,3)28-19(27)22-13-10-15-4-6-17(7-5-15)18-23-25-26(24-18)14-16-8-11-21-12-9-16;14-12-3-1-11(2-4-12)13-16-18-19(17-13)9-10-5-7-15-8-6-10;1-7(2,3)14-6(13)12-5-4-8(9,10)11/h4-9,11-12H,10,13-14H2,1-3H3,(H,22,27);1-8H,9H2;4-5H2,1-3H3,(H,12,13)/q;;-1.

What are the key properties of 4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]pyridine;tert-butyl N-[2-[4-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide?

4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]pyridine;tert-butyl N-[2-[4-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide has a molecular weight of 908.61 g/mol, XLogP of 7.76, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]pyridine;tert-butyl N-[2-[4-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide is sourced from PubChem (CID 161085103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).