1,3-bis(1-adamantyl)-4,5-dichloroimidazol-1-ium tetrafluoroborate

C23H31BCl2F4N2 — CID 89157871

IUPAC1,3-bis(1-adamantyl)-4,5-dichloroimidazol-1-ium tetrafluoroborate
SMILESClc1c(Cl)[n+](C23CC4CC(CC(C4)C2)C3)cn1C12CC3CC(CC(C3)C1)C2.F[B-](F)(F)F
InChIInChI=1S/C23H31Cl2N2.BF4/c24-20-21(25)27(23-10-17-4-18(11-23)6-19(5-17)12-23)13-26(20)22-7-14-1-15(8-22)3-16(2-14)9-22;2-1(3,4)5/h13-19H,1-12H2;/q+1;-1
InChIKeyXPQQQQZLTWORIW-UHFFFAOYSA-N
MW493.23 g/mol
LogP7.23
Rot. Bonds2

About 1,3-bis(1-adamantyl)-4,5-dichloroimidazol-1-ium tetrafluoroborate

1,3-bis(1-adamantyl)-4,5-dichloroimidazol-1-ium tetrafluoroborate (PubChem CID 89157871) has the molecular formula C23H31BCl2F4N2 and a molecular weight of 493.23 g/mol. Its IUPAC name is 1,3-bis(1-adamantyl)-4,5-dichloroimidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1,3-bis(1-adamantyl)-4,5-dichloroimidazol-1-ium tetrafluoroborate
PubChem CID89157871
Molecular FormulaC23H31BCl2F4N2
Molecular Weight493.23 g/mol
Exact Mass492.19
IUPAC Name1,3-bis(1-adamantyl)-4,5-dichloroimidazol-1-ium tetrafluoroborate
SMILESClc1c(Cl)[n+](C23CC4CC(CC(C4)C2)C3)cn1C12CC3CC(CC(C3)C1)C2.F[B-](F)(F)F
InChIInChI=1S/C23H31Cl2N2.BF4/c24-20-21(25)27(23-10-17-4-18(11-23)6-19(5-17)12-23)13-26(20)22-7-14-1-15(8-22)3-16(2-14)9-22;2-1(3,4)5/h13-19H,1-12H2;/q+1;-1
InChIKeyXPQQQQZLTWORIW-UHFFFAOYSA-N
XLogP7.23
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.23
LogP ≤ 57.23
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 1,3-bis(1-adamantyl)-4,5-dichloroimidazol-1-ium tetrafluoroborate?
The IUPAC name of 1,3-bis(1-adamantyl)-4,5-dichloroimidazol-1-ium tetrafluoroborate (CID 89157871) is 1,3-bis(1-adamantyl)-4,5-dichloroimidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 1,3-bis(1-adamantyl)-4,5-dichloroimidazol-1-ium tetrafluoroborate?
The canonical SMILES for 1,3-bis(1-adamantyl)-4,5-dichloroimidazol-1-ium tetrafluoroborate is Clc1c(Cl)[n+](C23CC4CC(CC(C4)C2)C3)cn1C12CC3CC(CC(C3)C1)C2.F[B-](F)(F)F.
What is the InChIKey of 1,3-bis(1-adamantyl)-4,5-dichloroimidazol-1-ium tetrafluoroborate?
The InChIKey is XPQQQQZLTWORIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl2N2.BF4/c24-20-21(25)27(23-10-17-4-18(11-23)6-19(5-17)12-23)13-26(20)22-7-14-1-15(8-22)3-16(2-14)9-22;2-1(3,4)5/h13-19H,1-12H2;/q+1;-1.
What are the key properties of 1,3-bis(1-adamantyl)-4,5-dichloroimidazol-1-ium tetrafluoroborate?
1,3-bis(1-adamantyl)-4,5-dichloroimidazol-1-ium tetrafluoroborate has a molecular weight of 493.23 g/mol, XLogP of 7.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-adamantyl)-4,5-dichloroimidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 89157871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).