(4R,5R)-1,3-bis[4-anthracen-9-yl-2,6-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate

C67H63BF4N2 — CID 154633292

IUPAC(4R,5R)-1,3-bis[4-anthracen-9-yl-2,6-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
SMILESCC(C)c1cc(-c2c3ccccc3cc3ccccc23)cc(C(C)C)c1N1C=[N+](c2c(C(C)C)cc(-c3c4ccccc4cc4ccccc34)cc2C(C)C)[C@H](c2ccccc2)[C@H]1c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C67H63N2.BF4/c1-42(2)58-37-52(62-54-31-19-15-27-48(54)35-49-28-16-20-32-55(49)62)38-59(43(3)4)66(58)68-41-69(65(47-25-13-10-14-26-47)64(68)46-23-11-9-12-24-46)67-60(44(5)6)39-53(40-61(67)45(7)8)63-56-33-21-17-29-50(56)36-51-30-18-22-34-57(51)63;2-1(3,4)5/h9-45,64-65H,1-8H3;/q+1;-1/t64-,65-;/m1./s1
InChIKeyNOJMMWZWYGNNNQ-PSYBORMESA-N
MW983.06 g/mol
LogP20.10
Rot. Bonds10

About (4R,5R)-1,3-bis[4-anthracen-9-yl-2,6-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate

(4R,5R)-1,3-bis[4-anthracen-9-yl-2,6-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate (PubChem CID 154633292) has the molecular formula C67H63BF4N2 and a molecular weight of 983.06 g/mol. Its IUPAC name is (4R,5R)-1,3-bis[4-anthracen-9-yl-2,6-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name(4R,5R)-1,3-bis[4-anthracen-9-yl-2,6-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
PubChem CID154633292
Molecular FormulaC67H63BF4N2
Molecular Weight983.06 g/mol
Exact Mass982.50
IUPAC Name(4R,5R)-1,3-bis[4-anthracen-9-yl-2,6-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
SMILESCC(C)c1cc(-c2c3ccccc3cc3ccccc23)cc(C(C)C)c1N1C=[N+](c2c(C(C)C)cc(-c3c4ccccc4cc4ccccc34)cc2C(C)C)[C@H](c2ccccc2)[C@H]1c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C67H63N2.BF4/c1-42(2)58-37-52(62-54-31-19-15-27-48(54)35-49-28-16-20-32-55(49)62)38-59(43(3)4)66(58)68-41-69(65(47-25-13-10-14-26-47)64(68)46-23-11-9-12-24-46)67-60(44(5)6)39-53(40-61(67)45(7)8)63-56-33-21-17-29-50(56)36-51-30-18-22-34-57(51)63;2-1(3,4)5/h9-45,64-65H,1-8H3;/q+1;-1/t64-,65-;/m1./s1
InChIKeyNOJMMWZWYGNNNQ-PSYBORMESA-N
XLogP20.10
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.06
LogP ≤ 520.10
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'}

Analyze (4R,5R)-1,3-bis[4-anthracen-9-yl-2,6-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate with MolForge

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Related Compounds

2-[(4S,5S)-4,5-diphenyl-3-[2,4,6-tri(propan-2-yl)phenyl]-4,5-dihydroimidazol-3-ium-1-yl]benzenesulfonic acid
CID 102166302
(4S,5S)-1,3-dimethyl-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
CID 134920072
1-[1,3-di(propan-2-yl)naphthalen-2-yl]-2-phenylimidazole
CID 140866303
tetrakis(2,2-dimethylpropane);tris(9,10-diphenylanthracene);ethane;naphthalene;9-phenylanthracene;toluene
CID 160549128
9-anthracen-9-ylanthracene;toluene
CID 86148014
1-[2,6-di(propan-2-yl)-4-triphenylen-2-ylphenyl]-2-phenylimidazole
CID 140866253
13-methyl-8-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8,10,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11-pentaene
CID 118262211
2-(4-fluorophenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;propane
CID 144541473
1-fluoro-4-phenyl-2-propan-2-ylbenzene
CID 134581183
tris(3-anthracen-9-ylphenyl)-methylphosphanium
CID 139257749
6-phenyl-1-propan-2-ylnaphthalene
CID 176757319
(4S,5S)-1,3-bis(2-methylphenyl)-4,5-diphenyl-4,5-dihydroimidazol-1-ium
CID 134919504

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1,3-bis[4-anthracen-9-yl-2,6-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate?
The IUPAC name of (4R,5R)-1,3-bis[4-anthracen-9-yl-2,6-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate (CID 154633292) is (4R,5R)-1,3-bis[4-anthracen-9-yl-2,6-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate.
What is the SMILES notation for (4R,5R)-1,3-bis[4-anthracen-9-yl-2,6-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate?
The canonical SMILES for (4R,5R)-1,3-bis[4-anthracen-9-yl-2,6-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate is CC(C)c1cc(-c2c3ccccc3cc3ccccc23)cc(C(C)C)c1N1C=[N+](c2c(C(C)C)cc(-c3c4ccccc4cc4ccccc34)cc2C(C)C)[C@H](c2ccccc2)[C@H]1c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of (4R,5R)-1,3-bis[4-anthracen-9-yl-2,6-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate?
The InChIKey is NOJMMWZWYGNNNQ-PSYBORMESA-N. The full InChI is InChI=1S/C67H63N2.BF4/c1-42(2)58-37-52(62-54-31-19-15-27-48(54)35-49-28-16-20-32-55(49)62)38-59(43(3)4)66(58)68-41-69(65(47-25-13-10-14-26-47)64(68)46-23-11-9-12-24-46)67-60(44(5)6)39-53(40-61(67)45(7)8)63-56-33-21-17-29-50(56)36-51-30-18-22-34-57(51)63;2-1(3,4)5/h9-45,64-65H,1-8H3;/q+1;-1/t64-,65-;/m1./s1.
What are the key properties of (4R,5R)-1,3-bis[4-anthracen-9-yl-2,6-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate?
(4R,5R)-1,3-bis[4-anthracen-9-yl-2,6-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate has a molecular weight of 983.06 g/mol, XLogP of 20.10, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-1,3-bis[4-anthracen-9-yl-2,6-di(propan-2-yl)phenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 154633292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).