3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine

C₃₂H₂₃FN₆ — CID 176881351

About 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine

3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine (PubChem CID 176881351) has the molecular formula C₃₂H₂₃FN₆ and a molecular weight of 510.58 g/mol. Its IUPAC name is 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine
• PubChem CID: 176881351
• Molecular Formula: C₃₂H₂₃FN₆
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.20
• IUPAC Name: 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine
• SMILES: Fc1cc(N(n2cccc2)n2cccc2)c2ccc3ccc(N(n4cccc4)n4cccc4)c4ccc1c2c34
• InChI: InChI=1S/C32H23FN6/c33-28-23-30(39(36-19-5-6-20-36)37-21-7-8-22-37)27-11-9-24-10-14-29(26-13-12-25(28)32(27)31(24)26)38(34-15-1-2-16-34)35-17-3-4-18-35/h1-23H
• InChIKey: UEZWRHKMAVJAOS-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 26.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine?

The IUPAC name of 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine (CID 176881351) is 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine.

What is the SMILES notation for 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine?

The canonical SMILES for 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine is Fc1cc(N(n2cccc2)n2cccc2)c2ccc3ccc(N(n4cccc4)n4cccc4)c4ccc1c2c34.

What is the InChIKey of 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine?

The InChIKey is UEZWRHKMAVJAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23FN6/c33-28-23-30(39(36-19-5-6-20-36)37-21-7-8-22-37)27-11-9-24-10-14-29(26-13-12-25(28)32(27)31(24)26)38(34-15-1-2-16-34)35-17-3-4-18-35/h1-23H.

What are the key properties of 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine?

3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine has a molecular weight of 510.58 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine is sourced from PubChem (CID 176881351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176881351 — identifiers, structure, computed properties (public domain)

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