4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium

C29H26F3N2+ — CID 165160783

IUPAC4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium
SMILESCc1c(-c2c3cc4ccccc4c(C(F)(F)F)c3nc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C29H26F3N2/c1-17-19-11-8-9-13-21(19)24(28(2,3)4)15-22(17)27-23-14-18-10-6-7-12-20(18)25(29(30,31)32)26(23)33-16-34(27)5/h6-16H,1-5H3/q+1
InChIKeyNRAWPZQGMKFPRO-UHFFFAOYSA-N
MW459.54 g/mol
LogP7.66
Rot. Bonds1

About 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium

4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium (PubChem CID 165160783) has the molecular formula C29H26F3N2+ and a molecular weight of 459.54 g/mol. Its IUPAC name is 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium.

Molecular Properties

Compound Name4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium
PubChem CID165160783
Molecular FormulaC29H26F3N2+
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium
SMILESCc1c(-c2c3cc4ccccc4c(C(F)(F)F)c3nc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C29H26F3N2/c1-17-19-11-8-9-13-21(19)24(28(2,3)4)15-22(17)27-23-14-18-10-6-7-12-20(18)25(29(30,31)32)26(23)33-16-34(27)5/h6-16H,1-5H3/q+1
InChIKeyNRAWPZQGMKFPRO-UHFFFAOYSA-N
XLogP7.66
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium
CID 170395542
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-isocyano-3-methylbenzo[h]quinazolin-3-ium
CID 164783350
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
CID 166054743
5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium
CID 170395575
7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-isocyano-6-methyl-[1,3]thiazolo[4,5-d]pyrimidin-6-ium
CID 164783213
4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline
CID 163546313
[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane
CID 166054514
1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
CID 155760281
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-5-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-[1,3]tellurazolo[4,5-c]pyridin-5-ium
CID 164733424
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium
CID 156667184
3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium
CID 154594823
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-3-methyl-9-(4-methyl-2-propan-2-ylphenyl)-[1]benzobismolo[2,3-d]pyrimidin-3-ium
CID 164733561

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium?
The IUPAC name of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium (CID 165160783) is 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium.
What is the SMILES notation for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium?
The canonical SMILES for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium is Cc1c(-c2c3cc4ccccc4c(C(F)(F)F)c3nc[n+]2C)cc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium?
The InChIKey is NRAWPZQGMKFPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N2/c1-17-19-11-8-9-13-21(19)24(28(2,3)4)15-22(17)27-23-14-18-10-6-7-12-20(18)25(29(30,31)32)26(23)33-16-34(27)5/h6-16H,1-5H3/q+1.
What are the key properties of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium?
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium has a molecular weight of 459.54 g/mol, XLogP of 7.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium is sourced from PubChem (CID 165160783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).