5-(4-tert-butylphenyl)dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-ylbenzoic acid;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;4-dibenzothiophen-5-ium-5-ylphenol;2,2-dimethylpropanoate;bis(4-methylbenzoate);naphthalene-2-carboxylate;5-naphthalen-2-yldibenzothiophen-5-ium;formate

C134H110O14S5 — CID 159082086

IUPAC5-(4-tert-butylphenyl)dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-ylbenzoic acid;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;4-dibenzothiophen-5-ium-5-ylphenol;2,2-dimethylpropanoate;bis(4-methylbenzoate);naphthalene-2-carboxylate;5-naphthalen-2-yldibenzothiophen-5-ium;formate
SMILESCC(C)(C)C(=O)[O-].CC(C)(C)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1O.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.O=C(O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C([O-])c1ccc2ccccc2c1.O=C[O-].Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc2cc(-[s+]3c4ccccc4c4ccccc43)ccc2c1
InChIInChI=1S/C22H15S.C22H21S.C20H16OS.C19H12O2S.C18H12OS.C11H8O2.2C8H8O2.C5H10O2.CH2O2/c1-2-8-17-15-18(14-13-16(17)7-1)23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23;1-22(2,3)16-12-14-17(15-13-16)23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23;1-13-11-15(12-14(2)20(13)21)22-18-9-5-3-7-16(18)17-8-4-6-10-19(17)22;20-19(21)13-9-11-14(12-10-13)22-17-7-3-1-5-15(17)16-6-2-4-8-18(16)22;19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;2*1-6-2-4-7(5-3-6)8(9)10;1-5(2,3)4(6)7;2-1-3/h1-15H;4-15H,1-3H3;3-12H,1-2H3;1-12H;1-12H;1-7H,(H,12,13);2*2-5H,1H3,(H,9,10);1-3H3,(H,6,7);1H,(H,2,3)/q2*+1;;;;;;;;/p-2
InChIKeyKAZFXZINIBOLFA-UHFFFAOYSA-L
MW2104.67 g/mol
LogP30.90
Rot. Bonds9

About 5-(4-tert-butylphenyl)dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-ylbenzoic acid;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;4-dibenzothiophen-5-ium-5-ylphenol;2,2-dimethylpropanoate;bis(4-methylbenzoate);naphthalene-2-carboxylate;5-naphthalen-2-yldibenzothiophen-5-ium;formate

5-(4-tert-butylphenyl)dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-ylbenzoic acid;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;4-dibenzothiophen-5-ium-5-ylphenol;2,2-dimethylpropanoate;bis(4-methylbenzoate);naphthalene-2-carboxylate;5-naphthalen-2-yldibenzothiophen-5-ium;formate (PubChem CID 159082086) has the molecular formula C134H110O14S5 and a molecular weight of 2104.67 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-ylbenzoic acid;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;4-dibenzothiophen-5-ium-5-ylphenol;2,2-dimethylpropanoate;bis(4-methylbenzoate);naphthalene-2-carboxylate;5-naphthalen-2-yldibenzothiophen-5-ium;formate.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-ylbenzoic acid;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;4-dibenzothiophen-5-ium-5-ylphenol;2,2-dimethylpropanoate;bis(4-methylbenzoate);naphthalene-2-carboxylate;5-naphthalen-2-yldibenzothiophen-5-ium;formate
PubChem CID159082086
Molecular FormulaC134H110O14S5
Molecular Weight2104.67 g/mol
Exact Mass2102.65
IUPAC Name5-(4-tert-butylphenyl)dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-ylbenzoic acid;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;4-dibenzothiophen-5-ium-5-ylphenol;2,2-dimethylpropanoate;bis(4-methylbenzoate);naphthalene-2-carboxylate;5-naphthalen-2-yldibenzothiophen-5-ium;formate
SMILESCC(C)(C)C(=O)[O-].CC(C)(C)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1O.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.O=C(O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C([O-])c1ccc2ccccc2c1.O=C[O-].Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc2cc(-[s+]3c4ccccc4c4ccccc43)ccc2c1
InChIInChI=1S/C22H15S.C22H21S.C20H16OS.C19H12O2S.C18H12OS.C11H8O2.2C8H8O2.C5H10O2.CH2O2/c1-2-8-17-15-18(14-13-16(17)7-1)23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23;1-22(2,3)16-12-14-17(15-13-16)23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23;1-13-11-15(12-14(2)20(13)21)22-18-9-5-3-7-16(18)17-8-4-6-10-19(17)22;20-19(21)13-9-11-14(12-10-13)22-17-7-3-1-5-15(17)16-6-2-4-8-18(16)22;19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;2*1-6-2-4-7(5-3-6)8(9)10;1-5(2,3)4(6)7;2-1-3/h1-15H;4-15H,1-3H3;3-12H,1-2H3;1-12H;1-12H;1-7H,(H,12,13);2*2-5H,1H3,(H,9,10);1-3H3,(H,6,7);1H,(H,2,3)/q2*+1;;;;;;;;/p-2
InChIKeyKAZFXZINIBOLFA-UHFFFAOYSA-L
XLogP30.90
TPSA278.41 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002104.67
LogP ≤ 530.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-(4-tert-butylphenyl)dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-ylbenzoic acid;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;4-dibenzothiophen-5-ium-5-ylphenol;2,2-dimethylpropanoate;bis(4-methylbenzoate);naphthalene-2-carboxylate;5-naphthalen-2-yldibenzothiophen-5-ium;formate with MolForge

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Related Compounds

5-naphthalen-2-yldibenzothiophen-5-ium
CID 59594107
benzene-1,2-diol;benzene-1,4-diol;4-tert-butylphenol;2,6-dimethylphenol;ethane;2-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;phenol;2,4,6-trimethylphenol
CID 158764356
1-(4-tert-butylphenyl)-2-methyl-1-benzothiophen-1-ium
CID 59427033
4-methylbenzoic acid;naphthalene-2-carbaldehyde
CID 88811859
anthracene;4-methylbenzoic acid
CID 175030135
mercury(2+);bis(naphthalene-2-carboxylate)
CID 22604304
potassium naphthalene-2-carboxylate
CID 23664129
bis(naphthalene-2-carboxylate);nickel(2+)
CID 14647680
2-(3-hydroxyphenyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 169017118
naphthalene-2-carboxylic acid;naphthalen-2-ol
CID 161405760
(2-methyl-2-phenylpropyl)tin(3+);tris(naphthalene-2-carboxylate)
CID 175018825
bis(4-tritylbenzoic acid);1,4-xylene
CID 139197830

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-ylbenzoic acid;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;4-dibenzothiophen-5-ium-5-ylphenol;2,2-dimethylpropanoate;bis(4-methylbenzoate);naphthalene-2-carboxylate;5-naphthalen-2-yldibenzothiophen-5-ium;formate?
The IUPAC name of 5-(4-tert-butylphenyl)dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-ylbenzoic acid;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;4-dibenzothiophen-5-ium-5-ylphenol;2,2-dimethylpropanoate;bis(4-methylbenzoate);naphthalene-2-carboxylate;5-naphthalen-2-yldibenzothiophen-5-ium;formate (CID 159082086) is 5-(4-tert-butylphenyl)dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-ylbenzoic acid;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;4-dibenzothiophen-5-ium-5-ylphenol;2,2-dimethylpropanoate;bis(4-methylbenzoate);naphthalene-2-carboxylate;5-naphthalen-2-yldibenzothiophen-5-ium;formate.
What is the SMILES notation for 5-(4-tert-butylphenyl)dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-ylbenzoic acid;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;4-dibenzothiophen-5-ium-5-ylphenol;2,2-dimethylpropanoate;bis(4-methylbenzoate);naphthalene-2-carboxylate;5-naphthalen-2-yldibenzothiophen-5-ium;formate?
The canonical SMILES for 5-(4-tert-butylphenyl)dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-ylbenzoic acid;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;4-dibenzothiophen-5-ium-5-ylphenol;2,2-dimethylpropanoate;bis(4-methylbenzoate);naphthalene-2-carboxylate;5-naphthalen-2-yldibenzothiophen-5-ium;formate is CC(C)(C)C(=O)[O-].CC(C)(C)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1O.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.O=C(O)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C([O-])c1ccc2ccccc2c1.O=C[O-].Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc2cc(-[s+]3c4ccccc4c4ccccc43)ccc2c1.
What is the InChIKey of 5-(4-tert-butylphenyl)dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-ylbenzoic acid;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;4-dibenzothiophen-5-ium-5-ylphenol;2,2-dimethylpropanoate;bis(4-methylbenzoate);naphthalene-2-carboxylate;5-naphthalen-2-yldibenzothiophen-5-ium;formate?
The InChIKey is KAZFXZINIBOLFA-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H15S.C22H21S.C20H16OS.C19H12O2S.C18H12OS.C11H8O2.2C8H8O2.C5H10O2.CH2O2/c1-2-8-17-15-18(14-13-16(17)7-1)23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23;1-22(2,3)16-12-14-17(15-13-16)23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23;1-13-11-15(12-14(2)20(13)21)22-18-9-5-3-7-16(18)17-8-4-6-10-19(17)22;20-19(21)13-9-11-14(12-10-13)22-17-7-3-1-5-15(17)16-6-2-4-8-18(16)22;19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;2*1-6-2-4-7(5-3-6)8(9)10;1-5(2,3)4(6)7;2-1-3/h1-15H;4-15H,1-3H3;3-12H,1-2H3;1-12H;1-12H;1-7H,(H,12,13);2*2-5H,1H3,(H,9,10);1-3H3,(H,6,7);1H,(H,2,3)/q2*+1;;;;;;;;/p-2.
What are the key properties of 5-(4-tert-butylphenyl)dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-ylbenzoic acid;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;4-dibenzothiophen-5-ium-5-ylphenol;2,2-dimethylpropanoate;bis(4-methylbenzoate);naphthalene-2-carboxylate;5-naphthalen-2-yldibenzothiophen-5-ium;formate?
5-(4-tert-butylphenyl)dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-ylbenzoic acid;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;4-dibenzothiophen-5-ium-5-ylphenol;2,2-dimethylpropanoate;bis(4-methylbenzoate);naphthalene-2-carboxylate;5-naphthalen-2-yldibenzothiophen-5-ium;formate has a molecular weight of 2104.67 g/mol, XLogP of 30.90, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)dibenzothiophen-5-ium;4-dibenzothiophen-5-ium-5-ylbenzoic acid;4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenol;4-dibenzothiophen-5-ium-5-ylphenol;2,2-dimethylpropanoate;bis(4-methylbenzoate);naphthalene-2-carboxylate;5-naphthalen-2-yldibenzothiophen-5-ium;formate is sourced from PubChem (CID 159082086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).