bis(1,3-bis[(1R)-1-phenylethyl]imidazol-1-ium);bis(tetraphenylboranuide)

C86H82B2N4 — CID 139039577

IUPACbis(1,3-bis[(1R)-1-phenylethyl]imidazol-1-ium);bis(tetraphenylboranuide)
SMILESC[C@H](c1ccccc1)n1cc[n+]([C@H](C)c2ccccc2)c1.C[C@H](c1ccccc1)n1cc[n+]([C@H](C)c2ccccc2)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20B.2C19H21N2/c2*1-5-13-21(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;2*1-16(18-9-5-3-6-10-18)20-13-14-21(15-20)17(2)19-11-7-4-8-12-19/h2*1-20H;2*3-17H,1-2H3/q2*-1;2*+1/t;;2*16-,17-/m..11/s1
InChIKeyCJQUEWAGCRFHIG-SKFVCXEASA-N
MW1193.25 g/mol
LogP14.12
Rot. Bonds16

About bis(1,3-bis[(1R)-1-phenylethyl]imidazol-1-ium);bis(tetraphenylboranuide)

bis(1,3-bis[(1R)-1-phenylethyl]imidazol-1-ium);bis(tetraphenylboranuide) (PubChem CID 139039577) has the molecular formula C86H82B2N4 and a molecular weight of 1193.25 g/mol. Its IUPAC name is bis(1,3-bis[(1R)-1-phenylethyl]imidazol-1-ium);bis(tetraphenylboranuide).

Molecular Properties

Compound Namebis(1,3-bis[(1R)-1-phenylethyl]imidazol-1-ium);bis(tetraphenylboranuide)
PubChem CID139039577
Molecular FormulaC86H82B2N4
Molecular Weight1193.25 g/mol
Exact Mass1192.67
IUPAC Namebis(1,3-bis[(1R)-1-phenylethyl]imidazol-1-ium);bis(tetraphenylboranuide)
SMILESC[C@H](c1ccccc1)n1cc[n+]([C@H](C)c2ccccc2)c1.C[C@H](c1ccccc1)n1cc[n+]([C@H](C)c2ccccc2)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C24H20B.2C19H21N2/c2*1-5-13-21(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;2*1-16(18-9-5-3-6-10-18)20-13-14-21(15-20)17(2)19-11-7-4-8-12-19/h2*1-20H;2*3-17H,1-2H3/q2*-1;2*+1/t;;2*16-,17-/m..11/s1
InChIKeyCJQUEWAGCRFHIG-SKFVCXEASA-N
XLogP14.12
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.25
LogP ≤ 514.12
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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Frequently Asked Questions

What is the IUPAC name of bis(1,3-bis[(1R)-1-phenylethyl]imidazol-1-ium);bis(tetraphenylboranuide)?
The IUPAC name of bis(1,3-bis[(1R)-1-phenylethyl]imidazol-1-ium);bis(tetraphenylboranuide) (CID 139039577) is bis(1,3-bis[(1R)-1-phenylethyl]imidazol-1-ium);bis(tetraphenylboranuide).
What is the SMILES notation for bis(1,3-bis[(1R)-1-phenylethyl]imidazol-1-ium);bis(tetraphenylboranuide)?
The canonical SMILES for bis(1,3-bis[(1R)-1-phenylethyl]imidazol-1-ium);bis(tetraphenylboranuide) is C[C@H](c1ccccc1)n1cc[n+]([C@H](C)c2ccccc2)c1.C[C@H](c1ccccc1)n1cc[n+]([C@H](C)c2ccccc2)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(1,3-bis[(1R)-1-phenylethyl]imidazol-1-ium);bis(tetraphenylboranuide)?
The InChIKey is CJQUEWAGCRFHIG-SKFVCXEASA-N. The full InChI is InChI=1S/2C24H20B.2C19H21N2/c2*1-5-13-21(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;2*1-16(18-9-5-3-6-10-18)20-13-14-21(15-20)17(2)19-11-7-4-8-12-19/h2*1-20H;2*3-17H,1-2H3/q2*-1;2*+1/t;;2*16-,17-/m..11/s1.
What are the key properties of bis(1,3-bis[(1R)-1-phenylethyl]imidazol-1-ium);bis(tetraphenylboranuide)?
bis(1,3-bis[(1R)-1-phenylethyl]imidazol-1-ium);bis(tetraphenylboranuide) has a molecular weight of 1193.25 g/mol, XLogP of 14.12, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-bis[(1R)-1-phenylethyl]imidazol-1-ium);bis(tetraphenylboranuide) is sourced from PubChem (CID 139039577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).