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

C46H43BN2 — CID 156631780

IUPAC1-(anthracen-9-ylmethyl)-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium;tetraphenylboranuide
SMILESc1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc2c(CN3CCC[N+]4=C3CCC4)c3ccccc3cc2c1
InChIInChI=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
InChIKeyKXLQFFKPUGCEHW-UHFFFAOYSA-N
MW634.68 g/mol
LogP7.47
Rot. Bonds6

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 Name1-(anthracen-9-ylmethyl)-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium;tetraphenylboranuide
PubChem CID156631780
Molecular FormulaC46H43BN2
Molecular Weight634.68 g/mol
Exact Mass634.35
IUPAC Name1-(anthracen-9-ylmethyl)-2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium;tetraphenylboranuide
SMILESc1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc2c(CN3CCC[N+]4=C3CCC4)c3ccccc3cc2c1
InChIInChI=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
InChIKeyKXLQFFKPUGCEHW-UHFFFAOYSA-N
XLogP7.47
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.68
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

1-anthracen-9-yl-2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)ethanone
CID 20578737
2-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-1-phenylethanone
CID 20578741
1-(anthracen-9-ylmethyl)-3-methyl-2H-imidazole
CID 71391540
10-(anthracen-9-ylmethyl)-1,4,7-trioxa-10-azacyclododecane
CID 101025185
2-(anthracen-9-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1376491
4-hydroxy-2-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-1-yl)naphthalen-1-olate
CID 18339391
9-(chloromethyl)anthracene;methane;1,4,7,10-tetrakis(anthracen-9-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrazacyclododecane
CID 159361374
10-ethyl-1-methyl-3,4-dihydro-2H-benzo[g]quinoline
CID 166491582
methanamine;tetraphenylboranuide
CID 175835863
anthracen-9-ylmethyloxidanium
CID 143222944
9-(anthracen-9-ylmethyl)anthracene;ethane
CID 91026872
1-(anthracen-9-ylmethyl)pyridin-1-ium iodide
CID 11795076

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).