1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine;tetraphenylboranuide

C43H43BN2O — CID 134868077

IUPAC1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine;tetraphenylboranuide
SMILESc1ccc(-c2cc(N3CCCC3)cc(=[N+]3CCCC3)o2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C19H23N2O/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;1-2-8-16(9-3-1)18-14-17(20-10-4-5-11-20)15-19(22-18)21-12-6-7-13-21/h1-20H;1-3,8-9,14-15H,4-7,10-13H2/q-1;+1
InChIKeyVAWMCYVCJRVIAO-UHFFFAOYSA-N
MW614.64 g/mol
LogP6.18
Rot. Bonds6

About 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine;tetraphenylboranuide

1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine;tetraphenylboranuide (PubChem CID 134868077) has the molecular formula C43H43BN2O and a molecular weight of 614.64 g/mol. Its IUPAC name is 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine;tetraphenylboranuide.

Molecular Properties

Compound Name1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine;tetraphenylboranuide
PubChem CID134868077
Molecular FormulaC43H43BN2O
Molecular Weight614.64 g/mol
Exact Mass614.35
IUPAC Name1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine;tetraphenylboranuide
SMILESc1ccc(-c2cc(N3CCCC3)cc(=[N+]3CCCC3)o2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C19H23N2O/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;1-2-8-16(9-3-1)18-14-17(20-10-4-5-11-20)15-19(22-18)21-12-6-7-13-21/h1-20H;1-3,8-9,14-15H,4-7,10-13H2/q-1;+1
InChIKeyVAWMCYVCJRVIAO-UHFFFAOYSA-N
XLogP6.18
TPSA19.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.64
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine chloride
CID 13485919
1-(2-Phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine perchlorate
CID 13485923
1-(2-Phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine
CID 13485920

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine;tetraphenylboranuide?
The IUPAC name of 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine;tetraphenylboranuide (CID 134868077) is 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine;tetraphenylboranuide.
What is the SMILES notation for 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine;tetraphenylboranuide?
The canonical SMILES for 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine;tetraphenylboranuide is c1ccc(-c2cc(N3CCCC3)cc(=[N+]3CCCC3)o2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine;tetraphenylboranuide?
The InChIKey is VAWMCYVCJRVIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C19H23N2O/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;1-2-8-16(9-3-1)18-14-17(20-10-4-5-11-20)15-19(22-18)21-12-6-7-13-21/h1-20H;1-3,8-9,14-15H,4-7,10-13H2/q-1;+1.
What are the key properties of 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine;tetraphenylboranuide?
1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine;tetraphenylboranuide has a molecular weight of 614.64 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine;tetraphenylboranuide is sourced from PubChem (CID 134868077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).