3-phenyl-1-[6-[3-phenyl-5-[6-[3-phenyl-5-[6-(3-phenyl-5-pyridin-2-yl-1,2,4,5-tetrazinan-1-yl)-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-5-pyridin-2-yl-1,2,4,5-tetrazinane

C57H57N21 — CID 59736247

About 3-phenyl-1-[6-[3-phenyl-5-[6-[3-phenyl-5-[6-(3-phenyl-5-pyridin-2-yl-1,2,4,5-tetrazinan-1-yl)-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-5-pyridin-2-yl-1,2,4,5-tetrazinane

3-phenyl-1-[6-[3-phenyl-5-[6-[3-phenyl-5-[6-(3-phenyl-5-pyridin-2-yl-1,2,4,5-tetrazinan-1-yl)-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-5-pyridin-2-yl-1,2,4,5-tetrazinane (PubChem CID 59736247) has the molecular formula C57H57N21 and a molecular weight of 1036.23 g/mol. Its IUPAC name is 3-phenyl-1-[6-[3-phenyl-5-[6-[3-phenyl-5-[6-(3-phenyl-5-pyridin-2-yl-1,2,4,5-tetrazinan-1-yl)-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-5-pyridin-2-yl-1,2,4,5-tetrazinane.

Molecular Properties

• Compound Name: 3-phenyl-1-[6-[3-phenyl-5-[6-[3-phenyl-5-[6-(3-phenyl-5-pyridin-2-yl-1,2,4,5-tetrazinan-1-yl)-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-5-pyridin-2-yl-1,2,4,5-tetrazinane
• PubChem CID: 59736247
• Molecular Formula: C57H57N21
• Molecular Weight: 1036.23 g/mol
• Exact Mass: 1035.51
• IUPAC Name: 3-phenyl-1-[6-[3-phenyl-5-[6-[3-phenyl-5-[6-(3-phenyl-5-pyridin-2-yl-1,2,4,5-tetrazinan-1-yl)-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-5-pyridin-2-yl-1,2,4,5-tetrazinane
• SMILES: c1ccc(C2NN(c3ccccn3)CN(c3cccc(N4CN(c5cccc(N6CN(c7cccc(N8CN(c9ccccn9)NC(c9ccccc9)N8)n7)NC(c7ccccc7)N6)n5)NC(c5ccccc5)N4)n3)N2)cc1
• InChI: InChI=1S/C57H57N21/c1-5-20-42(21-6-1)54-63-71(46-28-13-15-36-58-46)38-73(65-54)48-30-17-32-50(60-48)75-40-77(69-56(67-75)44-24-9-3-10-25-44)52-34-19-35-53(62-52)78-41-76(68-57(70-78)45-26-11-4-12-27-45)51-33-18-31-49(61-51)74-39-72(47-29-14-16-37-59-47)64-55(66-74)43-22-7-2-8-23-43/h1-37,54-57,63-70H,38-41H2
• InChIKey: ARJJDNHRFPONEI-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 186.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1036.23
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[6-[3-phenyl-5-[6-[3-phenyl-5-[6-(3-phenyl-5-pyridin-2-yl-1,2,4,5-tetrazinan-1-yl)-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-5-pyridin-2-yl-1,2,4,5-tetrazinane?

The IUPAC name of 3-phenyl-1-[6-[3-phenyl-5-[6-[3-phenyl-5-[6-(3-phenyl-5-pyridin-2-yl-1,2,4,5-tetrazinan-1-yl)-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-5-pyridin-2-yl-1,2,4,5-tetrazinane (CID 59736247) is 3-phenyl-1-[6-[3-phenyl-5-[6-[3-phenyl-5-[6-(3-phenyl-5-pyridin-2-yl-1,2,4,5-tetrazinan-1-yl)-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-5-pyridin-2-yl-1,2,4,5-tetrazinane.

What is the SMILES notation for 3-phenyl-1-[6-[3-phenyl-5-[6-[3-phenyl-5-[6-(3-phenyl-5-pyridin-2-yl-1,2,4,5-tetrazinan-1-yl)-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-5-pyridin-2-yl-1,2,4,5-tetrazinane?

The canonical SMILES for 3-phenyl-1-[6-[3-phenyl-5-[6-[3-phenyl-5-[6-(3-phenyl-5-pyridin-2-yl-1,2,4,5-tetrazinan-1-yl)-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-5-pyridin-2-yl-1,2,4,5-tetrazinane is c1ccc(C2NN(c3ccccn3)CN(c3cccc(N4CN(c5cccc(N6CN(c7cccc(N8CN(c9ccccn9)NC(c9ccccc9)N8)n7)NC(c7ccccc7)N6)n5)NC(c5ccccc5)N4)n3)N2)cc1.

What is the InChIKey of 3-phenyl-1-[6-[3-phenyl-5-[6-[3-phenyl-5-[6-(3-phenyl-5-pyridin-2-yl-1,2,4,5-tetrazinan-1-yl)-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-5-pyridin-2-yl-1,2,4,5-tetrazinane?

The InChIKey is ARJJDNHRFPONEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H57N21/c1-5-20-42(21-6-1)54-63-71(46-28-13-15-36-58-46)38-73(65-54)48-30-17-32-50(60-48)75-40-77(69-56(67-75)44-24-9-3-10-25-44)52-34-19-35-53(62-52)78-41-76(68-57(70-78)45-26-11-4-12-27-45)51-33-18-31-49(61-51)74-39-72(47-29-14-16-37-59-47)64-55(66-74)43-22-7-2-8-23-43/h1-37,54-57,63-70H,38-41H2.

What are the key properties of 3-phenyl-1-[6-[3-phenyl-5-[6-[3-phenyl-5-[6-(3-phenyl-5-pyridin-2-yl-1,2,4,5-tetrazinan-1-yl)-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-5-pyridin-2-yl-1,2,4,5-tetrazinane?

3-phenyl-1-[6-[3-phenyl-5-[6-[3-phenyl-5-[6-(3-phenyl-5-pyridin-2-yl-1,2,4,5-tetrazinan-1-yl)-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-5-pyridin-2-yl-1,2,4,5-tetrazinane has a molecular weight of 1036.23 g/mol, XLogP of 6.63, 12 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-1-[6-[3-phenyl-5-[6-[3-phenyl-5-[6-(3-phenyl-5-pyridin-2-yl-1,2,4,5-tetrazinan-1-yl)-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-1,2,4,5-tetrazinan-1-yl]-2-pyridinyl]-5-pyridin-2-yl-1,2,4,5-tetrazinane is sourced from PubChem (CID 59736247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).