3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium tetrafluoroborate

C36H40BF4N — CID 131801538

IUPAC3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium tetrafluoroborate
SMILESCc1cc(C)c(-c2c3ccc(C(C)(C)C)cc3[n+](-c3ccccc3)c3cc(C(C)(C)C)ccc23)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C36H40N.BF4/c1-23-19-24(2)33(25(3)20-23)34-29-17-15-26(35(4,5)6)21-31(29)37(28-13-11-10-12-14-28)32-22-27(36(7,8)9)16-18-30(32)34;2-1(3,4)5/h10-22H,1-9H3;/q+1;-1
InChIKeyYUNSHKYOOCWQRB-UHFFFAOYSA-N
MW573.53 g/mol
LogP10.76
Rot. Bonds2

About 3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium tetrafluoroborate

3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium tetrafluoroborate (PubChem CID 131801538) has the molecular formula C36H40BF4N and a molecular weight of 573.53 g/mol. Its IUPAC name is 3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium tetrafluoroborate.

Molecular Properties

Compound Name3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium tetrafluoroborate
PubChem CID131801538
Molecular FormulaC36H40BF4N
Molecular Weight573.53 g/mol
Exact Mass573.32
IUPAC Name3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium tetrafluoroborate
SMILESCc1cc(C)c(-c2c3ccc(C(C)(C)C)cc3[n+](-c3ccccc3)c3cc(C(C)(C)C)ccc23)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C36H40N.BF4/c1-23-19-24(2)33(25(3)20-23)34-29-17-15-26(35(4,5)6)21-31(29)37(28-13-11-10-12-14-28)32-22-27(36(7,8)9)16-18-30(32)34;2-1(3,4)5/h10-22H,1-9H3;/q+1;-1
InChIKeyYUNSHKYOOCWQRB-UHFFFAOYSA-N
XLogP10.76
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.53
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium tetrafluoroborate?
The IUPAC name of 3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium tetrafluoroborate (CID 131801538) is 3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium tetrafluoroborate.
What is the SMILES notation for 3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium tetrafluoroborate?
The canonical SMILES for 3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium tetrafluoroborate is Cc1cc(C)c(-c2c3ccc(C(C)(C)C)cc3[n+](-c3ccccc3)c3cc(C(C)(C)C)ccc23)c(C)c1.F[B-](F)(F)F.
What is the InChIKey of 3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium tetrafluoroborate?
The InChIKey is YUNSHKYOOCWQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N.BF4/c1-23-19-24(2)33(25(3)20-23)34-29-17-15-26(35(4,5)6)21-31(29)37(28-13-11-10-12-14-28)32-22-27(36(7,8)9)16-18-30(32)34;2-1(3,4)5/h10-22H,1-9H3;/q+1;-1.
What are the key properties of 3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium tetrafluoroborate?
3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium tetrafluoroborate has a molecular weight of 573.53 g/mol, XLogP of 10.76, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium tetrafluoroborate is sourced from PubChem (CID 131801538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).