1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine

C30H15F9N2OS — CID 157318003

IUPAC1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine
SMILESCc1c(Oc2nnc(-c3cc4ccccc4s3)c3cc4ccccc4cc23)c(C(F)(F)F)cc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C30H15F9N2OS/c1-14-24(30(37,38)39)20(28(31,32)33)13-21(29(34,35)36)26(14)42-27-19-11-16-7-3-2-6-15(16)10-18(19)25(40-41-27)23-12-17-8-4-5-9-22(17)43-23/h2-13H,1H3
InChIKeyMZKZYWINKJLUHA-UHFFFAOYSA-N
MW622.51 g/mol
LogP10.82
Rot. Bonds3

About 1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine

1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine (PubChem CID 157318003) has the molecular formula C30H15F9N2OS and a molecular weight of 622.51 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine
PubChem CID157318003
Molecular FormulaC30H15F9N2OS
Molecular Weight622.51 g/mol
Exact Mass622.08
IUPAC Name1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine
SMILESCc1c(Oc2nnc(-c3cc4ccccc4s3)c3cc4ccccc4cc23)c(C(F)(F)F)cc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C30H15F9N2OS/c1-14-24(30(37,38)39)20(28(31,32)33)13-21(29(34,35)36)26(14)42-27-19-11-16-7-3-2-6-15(16)10-18(19)25(40-41-27)23-12-17-8-4-5-9-22(17)43-23/h2-13H,1H3
InChIKeyMZKZYWINKJLUHA-UHFFFAOYSA-N
XLogP10.82
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.51
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,5,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;tris(iridium)
CID 159505052
1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine
CID 155760230
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
1-(1-benzofuran-2-yl)-4-[2-methyl-6-(trifluoromethyl)phenoxy]benzo[g]phthalazine
CID 158142418
4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[g]phthalazine
CID 155760302
2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene
CID 86041165
1-(1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline
CID 156629434
2-(2,6-dimethylphenyl)-1-benzothiophene
CID 641356
1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
CID 163446084
2-(1-benzothiophen-2-yl)-5-methyl-1,3,4-oxadiazole
CID 158204466

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine?
The IUPAC name of 1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine (CID 157318003) is 1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine is Cc1c(Oc2nnc(-c3cc4ccccc4s3)c3cc4ccccc4cc23)c(C(F)(F)F)cc(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine?
The InChIKey is MZKZYWINKJLUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15F9N2OS/c1-14-24(30(37,38)39)20(28(31,32)33)13-21(29(34,35)36)26(14)42-27-19-11-16-7-3-2-6-15(16)10-18(19)25(40-41-27)23-12-17-8-4-5-9-22(17)43-23/h2-13H,1H3.
What are the key properties of 1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine?
1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine has a molecular weight of 622.51 g/mol, XLogP of 10.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine is sourced from PubChem (CID 157318003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).