2-[2,6-di(propan-2-yl)phenyl]-3,3,6,8-tetramethyl-2-azoniaspiro[4.5]deca-1,7-diene tetrafluoroborate

C25H38BF4N — CID 121237537

IUPAC2-[2,6-di(propan-2-yl)phenyl]-3,3,6,8-tetramethyl-2-azoniaspiro[4.5]deca-1,7-diene tetrafluoroborate
SMILESCC1=CC(C)C2(C=[N+](c3c(C(C)C)cccc3C(C)C)C(C)(C)C2)CC1.F[B-](F)(F)F
InChIInChI=1S/C25H38N.BF4/c1-17(2)21-10-9-11-22(18(3)4)23(21)26-16-25(15-24(26,7)8)13-12-19(5)14-20(25)6;2-1(3,4)5/h9-11,14,16-18,20H,12-13,15H2,1-8H3;/q+1;-1
InChIKeyYTIHMYKGRXRHFT-UHFFFAOYSA-N
MW439.39 g/mol
LogP8.49
Rot. Bonds3

About 2-[2,6-di(propan-2-yl)phenyl]-3,3,6,8-tetramethyl-2-azoniaspiro[4.5]deca-1,7-diene tetrafluoroborate

2-[2,6-di(propan-2-yl)phenyl]-3,3,6,8-tetramethyl-2-azoniaspiro[4.5]deca-1,7-diene tetrafluoroborate (PubChem CID 121237537) has the molecular formula C25H38BF4N and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-3,3,6,8-tetramethyl-2-azoniaspiro[4.5]deca-1,7-diene tetrafluoroborate.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)phenyl]-3,3,6,8-tetramethyl-2-azoniaspiro[4.5]deca-1,7-diene tetrafluoroborate
PubChem CID121237537
Molecular FormulaC25H38BF4N
Molecular Weight439.39 g/mol
Exact Mass439.30
IUPAC Name2-[2,6-di(propan-2-yl)phenyl]-3,3,6,8-tetramethyl-2-azoniaspiro[4.5]deca-1,7-diene tetrafluoroborate
SMILESCC1=CC(C)C2(C=[N+](c3c(C(C)C)cccc3C(C)C)C(C)(C)C2)CC1.F[B-](F)(F)F
InChIInChI=1S/C25H38N.BF4/c1-17(2)21-10-9-11-22(18(3)4)23(21)26-16-25(15-24(26,7)8)13-12-19(5)14-20(25)6;2-1(3,4)5/h9-11,14,16-18,20H,12-13,15H2,1-8H3;/q+1;-1
InChIKeyYTIHMYKGRXRHFT-UHFFFAOYSA-N
XLogP8.49
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.39
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-3,3,6,8-tetramethyl-2-azoniaspiro[4.5]deca-1,7-diene tetrafluoroborate?
The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-3,3,6,8-tetramethyl-2-azoniaspiro[4.5]deca-1,7-diene tetrafluoroborate (CID 121237537) is 2-[2,6-di(propan-2-yl)phenyl]-3,3,6,8-tetramethyl-2-azoniaspiro[4.5]deca-1,7-diene tetrafluoroborate.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-3,3,6,8-tetramethyl-2-azoniaspiro[4.5]deca-1,7-diene tetrafluoroborate?
The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-3,3,6,8-tetramethyl-2-azoniaspiro[4.5]deca-1,7-diene tetrafluoroborate is CC1=CC(C)C2(C=[N+](c3c(C(C)C)cccc3C(C)C)C(C)(C)C2)CC1.F[B-](F)(F)F.
What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-3,3,6,8-tetramethyl-2-azoniaspiro[4.5]deca-1,7-diene tetrafluoroborate?
The InChIKey is YTIHMYKGRXRHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N.BF4/c1-17(2)21-10-9-11-22(18(3)4)23(21)26-16-25(15-24(26,7)8)13-12-19(5)14-20(25)6;2-1(3,4)5/h9-11,14,16-18,20H,12-13,15H2,1-8H3;/q+1;-1.
What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-3,3,6,8-tetramethyl-2-azoniaspiro[4.5]deca-1,7-diene tetrafluoroborate?
2-[2,6-di(propan-2-yl)phenyl]-3,3,6,8-tetramethyl-2-azoniaspiro[4.5]deca-1,7-diene tetrafluoroborate has a molecular weight of 439.39 g/mol, XLogP of 8.49, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)phenyl]-3,3,6,8-tetramethyl-2-azoniaspiro[4.5]deca-1,7-diene tetrafluoroborate is sourced from PubChem (CID 121237537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).