1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine

C28H23F3N2 — CID 155760281

IUPAC1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
SMILESCc1nnc(-c2cc(C(C)(C)C)c3ccccc3c2)c2cc3ccccc3c(C(F)(F)F)c12
InChIInChI=1S/C28H23F3N2/c1-16-24-22(14-18-10-6-8-12-21(18)25(24)28(29,30)31)26(33-32-16)19-13-17-9-5-7-11-20(17)23(15-19)27(2,3)4/h5-15H,1-4H3
InChIKeyYVWFIOFJULHYQU-UHFFFAOYSA-N
MW444.50 g/mol
LogP8.23
Rot. Bonds1

About 1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine

1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine (PubChem CID 155760281) has the molecular formula C28H23F3N2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine.

Molecular Properties

Compound Name1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
PubChem CID155760281
Molecular FormulaC28H23F3N2
Molecular Weight444.50 g/mol
Exact Mass444.18
IUPAC Name1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
SMILESCc1nnc(-c2cc(C(C)(C)C)c3ccccc3c2)c2cc3ccccc3c(C(F)(F)F)c12
InChIInChI=1S/C28H23F3N2/c1-16-24-22(14-18-10-6-8-12-21(18)25(24)28(29,30)31)26(33-32-16)19-13-17-9-5-7-11-20(17)23(15-19)27(2,3)4/h5-15H,1-4H3
InChIKeyYVWFIOFJULHYQU-UHFFFAOYSA-N
XLogP8.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
CID 163446084
1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
CID 155760256
4-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylfuro[3,2-c]quinoline
CID 166570041
2-(4-tert-butylnaphthalen-2-yl)-4,5-dimethylquinoline
CID 134387972
4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline
CID 163546313
6-(4-tert-butylnaphthalen-2-yl)-3-methyl-4-[2-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]pyridazine
CID 164729416
8-(4-tert-butylnaphthalen-2-yl)-4,11-dimethyl-3,12-dioxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene
CID 172520345
1-(4-tert-butylnaphthalen-2-yl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168852879
6-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-3-(trideuteriomethyl)pyridazine
CID 166501434
6-(4-tert-butylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]quinoline
CID 167354335
4-(4-tert-butylnaphthalen-2-yl)benzo[g]quinazoline-10-carbonitrile
CID 163364379
2-[2-(4-tert-butylnaphthalen-2-yl)quinolin-4-yl]-4-methyl-1,3-thiazole
CID 156665321

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine?
The IUPAC name of 1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine (CID 155760281) is 1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine.
What is the SMILES notation for 1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine?
The canonical SMILES for 1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine is Cc1nnc(-c2cc(C(C)(C)C)c3ccccc3c2)c2cc3ccccc3c(C(F)(F)F)c12.
What is the InChIKey of 1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine?
The InChIKey is YVWFIOFJULHYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2/c1-16-24-22(14-18-10-6-8-12-21(18)25(24)28(29,30)31)26(33-32-16)19-13-17-9-5-7-11-20(17)23(15-19)27(2,3)4/h5-15H,1-4H3.
What are the key properties of 1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine?
1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine has a molecular weight of 444.50 g/mol, XLogP of 8.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine is sourced from PubChem (CID 155760281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).