1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine

C22H10F6N2S — CID 155760230

IUPAC1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine
SMILESFC(F)(F)c1nnc(-c2cc3ccccc3s2)c2cc3ccccc3c(C(F)(F)F)c12
InChIInChI=1S/C22H10F6N2S/c23-21(24,25)18-13-7-3-1-5-11(13)9-14-17(18)20(22(26,27)28)30-29-19(14)16-10-12-6-2-4-8-15(12)31-16/h1-10H
InChIKeyCJLYNZIIUKLWAP-UHFFFAOYSA-N
MW448.39 g/mol
LogP7.70
Rot. Bonds1

About 1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine

1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine (PubChem CID 155760230) has the molecular formula C22H10F6N2S and a molecular weight of 448.39 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine
PubChem CID155760230
Molecular FormulaC22H10F6N2S
Molecular Weight448.39 g/mol
Exact Mass448.05
IUPAC Name1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine
SMILESFC(F)(F)c1nnc(-c2cc3ccccc3s2)c2cc3ccccc3c(C(F)(F)F)c12
InChIInChI=1S/C22H10F6N2S/c23-21(24,25)18-13-7-3-1-5-11(13)9-14-17(18)20(22(26,27)28)30-29-19(14)16-10-12-6-2-4-8-15(12)31-16/h1-10H
InChIKeyCJLYNZIIUKLWAP-UHFFFAOYSA-N
XLogP7.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
CID 155760256
1-(1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline
CID 156629434
1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine
CID 157318003
4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[g]phthalazine
CID 155760302
3-(1-benzothiophen-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine
CID 158929789
1-(1-benzothiophen-2-yl)-4-propan-2-ylbenzo[g]phthalazine
CID 155760279
2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene
CID 86041165
1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
CID 163446084
1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
CID 155760281
2-chrysen-2-yl-1-benzothiophene
CID 58362123
1-(1H-indol-2-yl)-4-(trifluoromethyl)benzo[g]phthalazine
CID 162696130
2-[7-(1-benzothiophen-2-yl)benzo[a]anthracen-12-yl]-1-benzothiophene
CID 59601091

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine?
The IUPAC name of 1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine (CID 155760230) is 1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine is FC(F)(F)c1nnc(-c2cc3ccccc3s2)c2cc3ccccc3c(C(F)(F)F)c12.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine?
The InChIKey is CJLYNZIIUKLWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10F6N2S/c23-21(24,25)18-13-7-3-1-5-11(13)9-14-17(18)20(22(26,27)28)30-29-19(14)16-10-12-6-2-4-8-15(12)31-16/h1-10H.
What are the key properties of 1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine?
1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine has a molecular weight of 448.39 g/mol, XLogP of 7.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine is sourced from PubChem (CID 155760230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).