4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium

C24H21F6N4+ — CID 170395542

IUPAC4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium
SMILESCc1c(-c2c3nc(C(F)(F)F)c(C(F)(F)F)nc3nc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C24H21F6N4/c1-12-13-8-6-7-9-14(13)16(22(2,3)4)10-15(12)18-17-21(31-11-34(18)5)33-20(24(28,29)30)19(32-17)23(25,26)27/h6-11H,1-5H3/q+1
InChIKeyVMGYAFCIPZDCSR-UHFFFAOYSA-N
MW479.45 g/mol
LogP6.31
Rot. Bonds1

About 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium

4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium (PubChem CID 170395542) has the molecular formula C24H21F6N4+ and a molecular weight of 479.45 g/mol. Its IUPAC name is 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium.

Molecular Properties

Compound Name4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium
PubChem CID170395542
Molecular FormulaC24H21F6N4+
Molecular Weight479.45 g/mol
Exact Mass479.17
IUPAC Name4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium
SMILESCc1c(-c2c3nc(C(F)(F)F)c(C(F)(F)F)nc3nc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C24H21F6N4/c1-12-13-8-6-7-9-14(13)16(22(2,3)4)10-15(12)18-17-21(31-11-34(18)5)33-20(24(28,29)30)19(32-17)23(25,26)27/h6-11H,1-5H3/q+1
InChIKeyVMGYAFCIPZDCSR-UHFFFAOYSA-N
XLogP6.31
TPSA42.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium
CID 165160783
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-(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
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
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
[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane
CID 166054514
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-8-(2,2-dimethylpropyl)-2-methyl-2,7-phenanthrolin-2-ium
CID 156667184
15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 165383609
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-(2-fluorocarbazol-9-yl)-3-methylbenzo[f]isoquinolin-3-ium
CID 171459459
2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-3H-[1]benzothiolo[3,2-b]pyrrol-1-ium
CID 164757015

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium?
The IUPAC name of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium (CID 170395542) is 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium.
What is the SMILES notation for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium?
The canonical SMILES for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium is Cc1c(-c2c3nc(C(F)(F)F)c(C(F)(F)F)nc3nc[n+]2C)cc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium?
The InChIKey is VMGYAFCIPZDCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N4/c1-12-13-8-6-7-9-14(13)16(22(2,3)4)10-15(12)18-17-21(31-11-34(18)5)33-20(24(28,29)30)19(32-17)23(25,26)27/h6-11H,1-5H3/q+1.
What are the key properties of 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium?
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium has a molecular weight of 479.45 g/mol, XLogP of 6.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium is sourced from PubChem (CID 170395542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).