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

C44H27F6N3O2S — CID 58795306

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
SMILESCc1ccc(-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/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/h3-23H,1-2H3
InChIKeyNHSIDVIGQPOPCY-UHFFFAOYSA-N
MW775.77 g/mol
LogP12.99
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

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 (PubChem CID 58795306) has the molecular formula C44H27F6N3O2S and a molecular weight of 775.77 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.

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
PubChem CID58795306
Molecular FormulaC44H27F6N3O2S
Molecular Weight775.77 g/mol
Exact Mass775.17
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
SMILESCc1ccc(-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/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/h3-23H,1-2H3
InChIKeyNHSIDVIGQPOPCY-UHFFFAOYSA-N
XLogP12.99
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.77
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 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?
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 (CID 58795306) 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.
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?
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 is 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?
The InChIKey is NHSIDVIGQPOPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27F6N3O2S/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/h3-23H,1-2H3.
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?
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 has a molecular weight of 775.77 g/mol, XLogP of 12.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 58795306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).