1-(anthracen-9-ylmethyl)-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium;tetraphenylboranuide

C₄₆H₄₃BN₂ — CID 156631780

About 1-(anthracen-9-ylmethyl)-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium;tetraphenylboranuide

1-(anthracen-9-ylmethyl)-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium;tetraphenylboranuide (PubChem CID 156631780) has the molecular formula C₄₆H₄₃BN₂ and a molecular weight of 634.68 g/mol. Its IUPAC name is 1-(anthracen-9-ylmethyl)-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium;tetraphenylboranuide.

Molecular Properties

• Compound Name: 1-(anthracen-9-ylmethyl)-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium;tetraphenylboranuide
• PubChem CID: 156631780
• Molecular Formula: C₄₆H₄₃BN₂
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.35
• IUPAC Name: 1-(anthracen-9-ylmethyl)-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium;tetraphenylboranuide
• SMILES: c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc2c(CN3CCC[N+]4=C3CCC4)c3ccccc3cc2c1
• InChI: InChI=1S/C24H20B.C22H23N2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-3-9-19-17(7-1)15-18-8-2-4-10-20(18)21(19)16-24-14-6-13-23-12-5-11-22(23)24/h1-20H;1-4,7-10,15H,5-6,11-14,16H2/q-1;+1
• InChIKey: KXLQFFKPUGCEHW-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(anthracen-9-ylmethyl)-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium;tetraphenylboranuide?

The IUPAC name of 1-(anthracen-9-ylmethyl)-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium;tetraphenylboranuide (CID 156631780) is 1-(anthracen-9-ylmethyl)-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium;tetraphenylboranuide.

What is the SMILES notation for 1-(anthracen-9-ylmethyl)-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium;tetraphenylboranuide?

The canonical SMILES for 1-(anthracen-9-ylmethyl)-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium;tetraphenylboranuide is c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc2c(CN3CCC[N+]4=C3CCC4)c3ccccc3cc2c1.

What is the InChIKey of 1-(anthracen-9-ylmethyl)-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium;tetraphenylboranuide?

The InChIKey is KXLQFFKPUGCEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C22H23N2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-3-9-19-17(7-1)15-18-8-2-4-10-20(18)21(19)16-24-14-6-13-23-12-5-11-22(23)24/h1-20H;1-4,7-10,15H,5-6,11-14,16H2/q-1;+1.

What are the key properties of 1-(anthracen-9-ylmethyl)-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium;tetraphenylboranuide?

1-(anthracen-9-ylmethyl)-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium;tetraphenylboranuide has a molecular weight of 634.68 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(anthracen-9-ylmethyl)-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium;tetraphenylboranuide is sourced from PubChem (CID 156631780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156631780 — identifiers, structure, computed properties (public domain)

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