(1S,2S)-1-(3-anthracen-9-yl-4,5-dihydroimidazol-1-ium-1-yl)-2,3-dihydro-1H-inden-2-ol hexafluorophosphate

C26H23F6N2OP — CID 53380955

IUPAC(1S,2S)-1-(3-anthracen-9-yl-4,5-dihydroimidazol-1-ium-1-yl)-2,3-dihydro-1H-inden-2-ol hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.O[C@H]1Cc2ccccc2[C@@H]1[N+]1=CN(c2c3ccccc3cc3ccccc23)CC1
InChIInChI=1S/C26H23N2O.F6P/c29-24-16-20-9-3-6-12-23(20)26(24)28-14-13-27(17-28)25-21-10-4-1-7-18(21)15-19-8-2-5-11-22(19)25;1-7(2,3,4,5)6/h1-12,15,17,24,26,29H,13-14,16H2;/q+1;-1/t24-,26-;/m0./s1
InChIKeyFQRVMDINZQMQBI-YLQNXEDKSA-N
MW524.45 g/mol
LogP7.89
Rot. Bonds2

About (1S,2S)-1-(3-anthracen-9-yl-4,5-dihydroimidazol-1-ium-1-yl)-2,3-dihydro-1H-inden-2-ol hexafluorophosphate

(1S,2S)-1-(3-anthracen-9-yl-4,5-dihydroimidazol-1-ium-1-yl)-2,3-dihydro-1H-inden-2-ol hexafluorophosphate (PubChem CID 53380955) has the molecular formula C26H23F6N2OP and a molecular weight of 524.45 g/mol. Its IUPAC name is (1S,2S)-1-(3-anthracen-9-yl-4,5-dihydroimidazol-1-ium-1-yl)-2,3-dihydro-1H-inden-2-ol hexafluorophosphate.

Molecular Properties

Compound Name(1S,2S)-1-(3-anthracen-9-yl-4,5-dihydroimidazol-1-ium-1-yl)-2,3-dihydro-1H-inden-2-ol hexafluorophosphate
PubChem CID53380955
Molecular FormulaC26H23F6N2OP
Molecular Weight524.45 g/mol
Exact Mass524.15
IUPAC Name(1S,2S)-1-(3-anthracen-9-yl-4,5-dihydroimidazol-1-ium-1-yl)-2,3-dihydro-1H-inden-2-ol hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.O[C@H]1Cc2ccccc2[C@@H]1[N+]1=CN(c2c3ccccc3cc3ccccc23)CC1
InChIInChI=1S/C26H23N2O.F6P/c29-24-16-20-9-3-6-12-23(20)26(24)28-14-13-27(17-28)25-21-10-4-1-7-18(21)15-19-8-2-5-11-22(19)25;1-7(2,3,4,5)6/h1-12,15,17,24,26,29H,13-14,16H2;/q+1;-1/t24-,26-;/m0./s1
InChIKeyFQRVMDINZQMQBI-YLQNXEDKSA-N
XLogP7.89
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(3-anthracen-9-yl-4,5-dihydroimidazol-1-ium-1-yl)-2,3-dihydro-1H-inden-2-ol hexafluorophosphate?
The IUPAC name of (1S,2S)-1-(3-anthracen-9-yl-4,5-dihydroimidazol-1-ium-1-yl)-2,3-dihydro-1H-inden-2-ol hexafluorophosphate (CID 53380955) is (1S,2S)-1-(3-anthracen-9-yl-4,5-dihydroimidazol-1-ium-1-yl)-2,3-dihydro-1H-inden-2-ol hexafluorophosphate.
What is the SMILES notation for (1S,2S)-1-(3-anthracen-9-yl-4,5-dihydroimidazol-1-ium-1-yl)-2,3-dihydro-1H-inden-2-ol hexafluorophosphate?
The canonical SMILES for (1S,2S)-1-(3-anthracen-9-yl-4,5-dihydroimidazol-1-ium-1-yl)-2,3-dihydro-1H-inden-2-ol hexafluorophosphate is F[P-](F)(F)(F)(F)F.O[C@H]1Cc2ccccc2[C@@H]1[N+]1=CN(c2c3ccccc3cc3ccccc23)CC1.
What is the InChIKey of (1S,2S)-1-(3-anthracen-9-yl-4,5-dihydroimidazol-1-ium-1-yl)-2,3-dihydro-1H-inden-2-ol hexafluorophosphate?
The InChIKey is FQRVMDINZQMQBI-YLQNXEDKSA-N. The full InChI is InChI=1S/C26H23N2O.F6P/c29-24-16-20-9-3-6-12-23(20)26(24)28-14-13-27(17-28)25-21-10-4-1-7-18(21)15-19-8-2-5-11-22(19)25;1-7(2,3,4,5)6/h1-12,15,17,24,26,29H,13-14,16H2;/q+1;-1/t24-,26-;/m0./s1.
What are the key properties of (1S,2S)-1-(3-anthracen-9-yl-4,5-dihydroimidazol-1-ium-1-yl)-2,3-dihydro-1H-inden-2-ol hexafluorophosphate?
(1S,2S)-1-(3-anthracen-9-yl-4,5-dihydroimidazol-1-ium-1-yl)-2,3-dihydro-1H-inden-2-ol hexafluorophosphate has a molecular weight of 524.45 g/mol, XLogP of 7.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(3-anthracen-9-yl-4,5-dihydroimidazol-1-ium-1-yl)-2,3-dihydro-1H-inden-2-ol hexafluorophosphate is sourced from PubChem (CID 53380955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).