1,1,1-tris(4-methylphenyl)-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole

C30H25F6OSb — CID 16703557

IUPAC1,1,1-tris(4-methylphenyl)-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole
SMILESCc1ccc([Sb]2(c3ccc(C)cc3)(c3ccc(C)cc3)OC(C(F)(F)F)(C(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C9H4F6O.3C7H7.Sb/c10-8(11,12)7(16,9(13,14)15)6-4-2-1-3-5-6;3*1-7-5-3-2-4-6-7;/h1-4H;3*3-6H,1H3;/q-1;;;;+1
InChIKeyXOHRMFFDWZRRBE-UHFFFAOYSA-N
MW637.28 g/mol
LogP5.79
Rot. Bonds3

About 1,1,1-tris(4-methylphenyl)-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole

1,1,1-tris(4-methylphenyl)-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole (PubChem CID 16703557) has the molecular formula C30H25F6OSb and a molecular weight of 637.28 g/mol. Its IUPAC name is 1,1,1-tris(4-methylphenyl)-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole.

Molecular Properties

Compound Name1,1,1-tris(4-methylphenyl)-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole
PubChem CID16703557
Molecular FormulaC30H25F6OSb
Molecular Weight637.28 g/mol
Exact Mass636.08
IUPAC Name1,1,1-tris(4-methylphenyl)-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole
SMILESCc1ccc([Sb]2(c3ccc(C)cc3)(c3ccc(C)cc3)OC(C(F)(F)F)(C(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C9H4F6O.3C7H7.Sb/c10-8(11,12)7(16,9(13,14)15)6-4-2-1-3-5-6;3*1-7-5-3-2-4-6-7;/h1-4H;3*3-6H,1H3;/q-1;;;;+1
InChIKeyXOHRMFFDWZRRBE-UHFFFAOYSA-N
XLogP5.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.28
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(4-tribenzylsilylphenyl)propan-2-ol
CID 168291313
1-Phenyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 337230
3,3,3',3'-Tetrakis(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 101153200
1-[(E)-1,2-diphenylethenoxy]-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 101214525
Tetrakis(4-fluorophenyl)ethane-1,2-diol
CID 15263471
4,4,5,5-Tetraphenyl-1,3,2-dioxathiolane 2-oxide
CID 368852
3,3,3',3'-Tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda4-benzoxatellurole]
CID 337236
1,1-Diphenyl-3,3-bis(trifluoromethyl)-2,1-benzoxaphosphol-1-ium
CID 6330533
5-Fluoro-3,3-bis(4-fluorophenyl)benzo[c][1,2]oxaborol-1(3H)-ol
CID 139035950
2-[2-[1-Benzyl-1-methyl-3,3-bis(trifluoromethyl)-2,1lambda5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 12973330
1,1,1,3,3,3-Hexafluoro-2-[2-[1-methyl-1-phenyl-3,3-bis(trifluoromethyl)-2,1lambda5-benzoxaphosphol-1-yl]phenyl]propan-2-ol
CID 12973331
4,4-Diphenyl-3',3'-bis(trifluoromethyl)spiro[1-oxa-2lambda4-selenacyclobutane-2,1'-2,1lambda4-benzoxaselenole]
CID 14959355

Frequently Asked Questions

What is the IUPAC name of 1,1,1-tris(4-methylphenyl)-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole?
The IUPAC name of 1,1,1-tris(4-methylphenyl)-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole (CID 16703557) is 1,1,1-tris(4-methylphenyl)-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole.
What is the SMILES notation for 1,1,1-tris(4-methylphenyl)-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole?
The canonical SMILES for 1,1,1-tris(4-methylphenyl)-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole is Cc1ccc([Sb]2(c3ccc(C)cc3)(c3ccc(C)cc3)OC(C(F)(F)F)(C(F)(F)F)c3ccccc32)cc1.
What is the InChIKey of 1,1,1-tris(4-methylphenyl)-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole?
The InChIKey is XOHRMFFDWZRRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6O.3C7H7.Sb/c10-8(11,12)7(16,9(13,14)15)6-4-2-1-3-5-6;3*1-7-5-3-2-4-6-7;/h1-4H;3*3-6H,1H3;/q-1;;;;+1.
What are the key properties of 1,1,1-tris(4-methylphenyl)-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole?
1,1,1-tris(4-methylphenyl)-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole has a molecular weight of 637.28 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-tris(4-methylphenyl)-3,3-bis(trifluoromethyl)-2,1λ5-benzoxastibole is sourced from PubChem (CID 16703557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).