3-tert-butyl-6-methyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium

C33H34N+ — CID 134553232

IUPAC3-tert-butyl-6-methyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium
SMILESCc1cc(C)c(-c2c3ccc(C)cc3[n+](-c3ccccc3)c3cc(C(C)(C)C)ccc23)c(C)c1
InChIInChI=1S/C33H34N/c1-21-13-15-27-29(19-21)34(26-11-9-8-10-12-26)30-20-25(33(5,6)7)14-16-28(30)32(27)31-23(3)17-22(2)18-24(31)4/h8-20H,1-7H3/q+1
InChIKeyBBNRILJRTRZZOG-UHFFFAOYSA-N
MW444.64 g/mol
LogP8.47
Rot. Bonds2

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

3-tert-butyl-6-methyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium (PubChem CID 134553232) has the molecular formula C33H34N+ and a molecular weight of 444.64 g/mol. Its IUPAC name is 3-tert-butyl-6-methyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium.

Molecular Properties

Compound Name3-tert-butyl-6-methyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium
PubChem CID134553232
Molecular FormulaC33H34N+
Molecular Weight444.64 g/mol
Exact Mass444.27
IUPAC Name3-tert-butyl-6-methyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium
SMILESCc1cc(C)c(-c2c3ccc(C)cc3[n+](-c3ccccc3)c3cc(C(C)(C)C)ccc23)c(C)c1
InChIInChI=1S/C33H34N/c1-21-13-15-27-29(19-21)34(26-11-9-8-10-12-26)30-20-25(33(5,6)7)14-16-28(30)32(27)31-23(3)17-22(2)18-24(31)4/h8-20H,1-7H3/q+1
InChIKeyBBNRILJRTRZZOG-UHFFFAOYSA-N
XLogP8.47
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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-tert-butyl-6-methyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium?
The IUPAC name of 3-tert-butyl-6-methyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium (CID 134553232) is 3-tert-butyl-6-methyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium.
What is the SMILES notation for 3-tert-butyl-6-methyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium?
The canonical SMILES for 3-tert-butyl-6-methyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium is Cc1cc(C)c(-c2c3ccc(C)cc3[n+](-c3ccccc3)c3cc(C(C)(C)C)ccc23)c(C)c1.
What is the InChIKey of 3-tert-butyl-6-methyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium?
The InChIKey is BBNRILJRTRZZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N/c1-21-13-15-27-29(19-21)34(26-11-9-8-10-12-26)30-20-25(33(5,6)7)14-16-28(30)32(27)31-23(3)17-22(2)18-24(31)4/h8-20H,1-7H3/q+1.
What are the key properties of 3-tert-butyl-6-methyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium?
3-tert-butyl-6-methyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium has a molecular weight of 444.64 g/mol, XLogP of 8.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-methyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium is sourced from PubChem (CID 134553232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).