1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N,3-N,3-N,6-N,8-N,8-N-hexapyridin-2-ylpyrene-1,3,6,8-tetramine

C58H42N12 — CID 59309082

About 1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N,3-N,3-N,6-N,8-N,8-N-hexapyridin-2-ylpyrene-1,3,6,8-tetramine

1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N,3-N,3-N,6-N,8-N,8-N-hexapyridin-2-ylpyrene-1,3,6,8-tetramine (PubChem CID 59309082) has the molecular formula C58H42N12 and a molecular weight of 907.06 g/mol. Its IUPAC name is 1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N,3-N,3-N,6-N,8-N,8-N-hexapyridin-2-ylpyrene-1,3,6,8-tetramine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N,3-N,3-N,6-N,8-N,8-N-hexapyridin-2-ylpyrene-1,3,6,8-tetramine
• PubChem CID: 59309082
• Molecular Formula: C58H42N12
• Molecular Weight: 907.06 g/mol
• Exact Mass: 906.37
• IUPAC Name: 1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N,3-N,3-N,6-N,8-N,8-N-hexapyridin-2-ylpyrene-1,3,6,8-tetramine
• SMILES: Cc1ccc(N(c2ccccn2)c2cc(N(c3ccccn3)c3ccccn3)c3ccc4c(N(c5ccccn5)c5ccc(C)cn5)cc(N(c5ccccn5)c5ccccn5)c5ccc2c3c54)nc1
• InChI: InChI=1S/C58H42N12/c1-39-21-27-55(65-37-39)69(53-19-7-13-33-63-53)47-35-45(67(49-15-3-9-29-59-49)50-16-4-10-30-60-50)41-24-26-44-48(70(54-20-8-14-34-64-54)56-28-22-40(2)38-66-56)36-46(42-23-25-43(47)57(41)58(42)44)68(51-17-5-11-31-61-51)52-18-6-12-32-62-52/h3-38H,1-2H3
• InChIKey: FQHYJJGLAHVIQA-UHFFFAOYSA-N
• XLogP: 14.24
• TPSA: 116.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.06
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N,3-N,3-N,6-N,8-N,8-N-hexapyridin-2-ylpyrene-1,3,6,8-tetramine?

The IUPAC name of 1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N,3-N,3-N,6-N,8-N,8-N-hexapyridin-2-ylpyrene-1,3,6,8-tetramine (CID 59309082) is 1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N,3-N,3-N,6-N,8-N,8-N-hexapyridin-2-ylpyrene-1,3,6,8-tetramine.

What is the SMILES notation for 1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N,3-N,3-N,6-N,8-N,8-N-hexapyridin-2-ylpyrene-1,3,6,8-tetramine?

The canonical SMILES for 1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N,3-N,3-N,6-N,8-N,8-N-hexapyridin-2-ylpyrene-1,3,6,8-tetramine is Cc1ccc(N(c2ccccn2)c2cc(N(c3ccccn3)c3ccccn3)c3ccc4c(N(c5ccccn5)c5ccc(C)cn5)cc(N(c5ccccn5)c5ccccn5)c5ccc2c3c54)nc1.

What is the InChIKey of 1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N,3-N,3-N,6-N,8-N,8-N-hexapyridin-2-ylpyrene-1,3,6,8-tetramine?

The InChIKey is FQHYJJGLAHVIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N12/c1-39-21-27-55(65-37-39)69(53-19-7-13-33-63-53)47-35-45(67(49-15-3-9-29-59-49)50-16-4-10-30-60-50)41-24-26-44-48(70(54-20-8-14-34-64-54)56-28-22-40(2)38-66-56)36-46(42-23-25-43(47)57(41)58(42)44)68(51-17-5-11-31-61-51)52-18-6-12-32-62-52/h3-38H,1-2H3.

What are the key properties of 1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N,3-N,3-N,6-N,8-N,8-N-hexapyridin-2-ylpyrene-1,3,6,8-tetramine?

1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N,3-N,3-N,6-N,8-N,8-N-hexapyridin-2-ylpyrene-1,3,6,8-tetramine has a molecular weight of 907.06 g/mol, XLogP of 14.24, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N,3-N,3-N,6-N,8-N,8-N-hexapyridin-2-ylpyrene-1,3,6,8-tetramine is sourced from PubChem (CID 59309082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).