2-[4-[2-[4-[3-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid

C45H31F6N3O5S2 — CID 91578378

IUPAC2-[4-[2-[4-[3-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1ccc(-c2cccc(Oc3ccc(C(c4ccc(Oc5cccc(C)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2C#N)cc1-c1nc2ccccc2s1
InChIInChI=1S/C44H27F6N3O2S.CH4O3S/c1-26-7-5-10-38(35(26)24-51)54-31-19-15-29(16-20-31)42(43(45,46)47,44(48,49)50)30-17-21-32(22-18-30)55-39-11-6-8-33(36(39)25-52)28-14-13-27(2)34(23-28)41-53-37-9-3-4-12-40(37)56-41;1-5(2,3)4/h3-23H,1-2H3;1H3,(H,2,3,4)
InChIKeyQZMGOHQULLMEIE-UHFFFAOYSA-N
MW871.88 g/mol
LogP12.49
Rot. Bonds8

About 2-[4-[2-[4-[3-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid

2-[4-[2-[4-[3-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid (PubChem CID 91578378) has the molecular formula C45H31F6N3O5S2 and a molecular weight of 871.88 g/mol. Its IUPAC name is 2-[4-[2-[4-[3-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid.

Molecular Properties

Compound Name2-[4-[2-[4-[3-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid
PubChem CID91578378
Molecular FormulaC45H31F6N3O5S2
Molecular Weight871.88 g/mol
Exact Mass871.16
IUPAC Name2-[4-[2-[4-[3-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1ccc(-c2cccc(Oc3ccc(C(c4ccc(Oc5cccc(C)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2C#N)cc1-c1nc2ccccc2s1
InChIInChI=1S/C44H27F6N3O2S.CH4O3S/c1-26-7-5-10-38(35(26)24-51)54-31-19-15-29(16-20-31)42(43(45,46)47,44(48,49)50)30-17-21-32(22-18-30)55-39-11-6-8-33(36(39)25-52)28-14-13-27(2)34(23-28)41-53-37-9-3-4-12-40(37)56-41;1-5(2,3)4/h3-23H,1-2H3;1H3,(H,2,3,4)
InChIKeyQZMGOHQULLMEIE-UHFFFAOYSA-N
XLogP12.49
TPSA133.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.88
LogP ≤ 512.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-[2-[4-[3-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[3-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid?
The IUPAC name of 2-[4-[2-[4-[3-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid (CID 91578378) is 2-[4-[2-[4-[3-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid.
What is the SMILES notation for 2-[4-[2-[4-[3-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid?
The canonical SMILES for 2-[4-[2-[4-[3-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid is CS(=O)(=O)O.Cc1ccc(-c2cccc(Oc3ccc(C(c4ccc(Oc5cccc(C)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2C#N)cc1-c1nc2ccccc2s1.
What is the InChIKey of 2-[4-[2-[4-[3-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid?
The InChIKey is QZMGOHQULLMEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27F6N3O2S.CH4O3S/c1-26-7-5-10-38(35(26)24-51)54-31-19-15-29(16-20-31)42(43(45,46)47,44(48,49)50)30-17-21-32(22-18-30)55-39-11-6-8-33(36(39)25-52)28-14-13-27(2)34(23-28)41-53-37-9-3-4-12-40(37)56-41;1-5(2,3)4/h3-23H,1-2H3;1H3,(H,2,3,4).
What are the key properties of 2-[4-[2-[4-[3-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid?
2-[4-[2-[4-[3-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid has a molecular weight of 871.88 g/mol, XLogP of 12.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[3-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid is sourced from PubChem (CID 91578378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).