(4S,5S)-1,3-bis[bis(2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate

C45H43BF4N2 — CID 118988960

IUPAC(4S,5S)-1,3-bis[bis(2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
SMILESCc1ccccc1C(c1ccccc1C)N1C=[N+](C(c2ccccc2C)c2ccccc2C)[C@@H](c2ccccc2)[C@@H]1c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C45H43N2.BF4/c1-32-19-11-15-27-38(32)44(39-28-16-12-20-33(39)2)46-31-47(43(37-25-9-6-10-26-37)42(46)36-23-7-5-8-24-36)45(40-29-17-13-21-34(40)3)41-30-18-14-22-35(41)4;2-1(3,4)5/h5-31,42-45H,1-4H3;/q+1;-1/t42-,43-;/m0./s1
InChIKeyQFFTYQHVKLBTFN-NJUCVNEHSA-N
MW698.66 g/mol
LogP11.94
Rot. Bonds8

About (4S,5S)-1,3-bis[bis(2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate

(4S,5S)-1,3-bis[bis(2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate (PubChem CID 118988960) has the molecular formula C45H43BF4N2 and a molecular weight of 698.66 g/mol. Its IUPAC name is (4S,5S)-1,3-bis[bis(2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name(4S,5S)-1,3-bis[bis(2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
PubChem CID118988960
Molecular FormulaC45H43BF4N2
Molecular Weight698.66 g/mol
Exact Mass698.35
IUPAC Name(4S,5S)-1,3-bis[bis(2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
SMILESCc1ccccc1C(c1ccccc1C)N1C=[N+](C(c2ccccc2C)c2ccccc2C)[C@@H](c2ccccc2)[C@@H]1c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C45H43N2.BF4/c1-32-19-11-15-27-38(32)44(39-28-16-12-20-33(39)2)46-31-47(43(37-25-9-6-10-26-37)42(46)36-23-7-5-8-24-36)45(40-29-17-13-21-34(40)3)41-30-18-14-22-35(41)4;2-1(3,4)5/h5-31,42-45H,1-4H3;/q+1;-1/t42-,43-;/m0./s1
InChIKeyQFFTYQHVKLBTFN-NJUCVNEHSA-N
XLogP11.94
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.66
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (4S,5S)-1,3-bis[bis(2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate?
The IUPAC name of (4S,5S)-1,3-bis[bis(2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate (CID 118988960) is (4S,5S)-1,3-bis[bis(2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate.
What is the SMILES notation for (4S,5S)-1,3-bis[bis(2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate?
The canonical SMILES for (4S,5S)-1,3-bis[bis(2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate is Cc1ccccc1C(c1ccccc1C)N1C=[N+](C(c2ccccc2C)c2ccccc2C)[C@@H](c2ccccc2)[C@@H]1c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of (4S,5S)-1,3-bis[bis(2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate?
The InChIKey is QFFTYQHVKLBTFN-NJUCVNEHSA-N. The full InChI is InChI=1S/C45H43N2.BF4/c1-32-19-11-15-27-38(32)44(39-28-16-12-20-33(39)2)46-31-47(43(37-25-9-6-10-26-37)42(46)36-23-7-5-8-24-36)45(40-29-17-13-21-34(40)3)41-30-18-14-22-35(41)4;2-1(3,4)5/h5-31,42-45H,1-4H3;/q+1;-1/t42-,43-;/m0./s1.
What are the key properties of (4S,5S)-1,3-bis[bis(2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate?
(4S,5S)-1,3-bis[bis(2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate has a molecular weight of 698.66 g/mol, XLogP of 11.94, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1,3-bis[bis(2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 118988960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).