3,8-difluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine

C32H22F2N6 — CID 176881462

About 3,8-difluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine

3,8-difluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine (PubChem CID 176881462) has the molecular formula C32H22F2N6 and a molecular weight of 528.57 g/mol. Its IUPAC name is 3,8-difluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 3,8-difluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine
• PubChem CID: 176881462
• Molecular Formula: C32H22F2N6
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.19
• IUPAC Name: 3,8-difluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine
• SMILES: Fc1cc(N(n2cccc2)n2cccc2)c2ccc3c(F)cc(N(n4cccc4)n4cccc4)c4ccc1c2c34
• InChI: InChI=1S/C32H22F2N6/c33-27-21-29(39(35-13-1-2-14-35)36-15-3-4-16-36)25-11-9-24-28(34)22-30(26-12-10-23(27)31(25)32(24)26)40(37-17-5-6-18-37)38-19-7-8-20-38/h1-22H
• InChIKey: YATPXSNVNPYPDK-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 26.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	7.53
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 3,8-difluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine?

The IUPAC name of 3,8-difluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine (CID 176881462) is 3,8-difluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine.

What is the SMILES notation for 3,8-difluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine?

The canonical SMILES for 3,8-difluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine is Fc1cc(N(n2cccc2)n2cccc2)c2ccc3c(F)cc(N(n4cccc4)n4cccc4)c4ccc1c2c34.

What is the InChIKey of 3,8-difluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine?

The InChIKey is YATPXSNVNPYPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F2N6/c33-27-21-29(39(35-13-1-2-14-35)36-15-3-4-16-36)25-11-9-24-28(34)22-30(26-12-10-23(27)31(25)32(24)26)40(37-17-5-6-18-37)38-19-7-8-20-38/h1-22H.

What are the key properties of 3,8-difluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine?

3,8-difluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine has a molecular weight of 528.57 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-difluoro-1-N,1-N,6-N,6-N-tetra(pyrrol-1-yl)pyrene-1,6-diamine is sourced from PubChem (CID 176881462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).