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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Related Compounds

3,6-ditert-butyl-10-phenyl-9-(2,4,6-trimethylpyrimidin-5-yl)acridin-10-ium
CID 138970802
10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium tetrafluoroborate
CID 74766000
2,3,8-tritert-butyl-5,11-diphenyl-6,12-bis(2,4,6-trimethylphenyl)tetracene
CID 162426473
2,8-ditert-butyl-6,12-bis(4-methylphenyl)-5,11-diphenyltetracene
CID 162426507
1-methoxy-3-N,3-N,6-N,6-N-tetramethyl-10-phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium-3,6-diamine
CID 142547319
5,11-bis(4-tert-butylphenyl)-2,3,8,9-tetramethyl-6,12-diphenyltetracene;5,6,11,12-tetrakis(4-tert-butylphenyl)-2,8-dimethyltetracene;5,6,11,12-tetrakis(4-tert-butylphenyl)tetracene
CID 163855080
2,3,8-trimethyl-12-(4-methylphenyl)-5,11-diphenyl-6-(2,4,6-trimethylphenyl)tetracene
CID 162426532
2,8-dimethyl-5,6-bis(4-methylphenyl)-11,12-bis(2,4,6-trimethylphenyl)tetracene
CID 162426469
2,7-dimethyl-1,4-diphenylnaphthalene
CID 46919192
5,6,11,12-tetrakis(4-tert-butylphenyl)-2,3,8-trimethyltetracene
CID 162426404
5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene
CID 91269159
7,18,29,40,51,62,68,71,74,77,80,83-dodecakis(2,4,6-trimethylphenyl)nonadecacyclo[61.3.1.12,6.15,9.18,12.113,17.116,20.119,23.124,28.127,31.130,34.135,39.138,42.141,45.146,50.149,53.152,56.157,61.160,64]tetraoctaconta-1(67),2(84),3,5,7,9(83),10,12(82),13(81),14,16,18,20(80),21,23(79),24(78),25,27,29,31(77),32,34(76),35(75),36,38(74),39,41,43,45(73),46(72),47,49(71),50,52,54,56(70),57(69),58,60(68),61,63,65-dotetracontaene
CID 122211763

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).