[4-[4-[2-[4-[4-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone

C56H37F6NO4S — CID 58795324

IUPAC[4-[4-[2-[4-[4-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(-c8nc9ccccc9s8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C56H37F6NO4S/c1-34-7-10-37(11-8-34)51(64)39-17-25-44(26-18-39)66-46-29-21-42(22-30-46)54(55(57,58)59,56(60,61)62)43-23-31-47(32-24-43)67-45-27-19-40(20-28-45)52(65)38-15-13-36(14-16-38)41-12-9-35(2)48(33-41)53-63-49-5-3-4-6-50(49)68-53/h3-33H,1-2H3
InChIKeyLILIOSIFBLPEIV-UHFFFAOYSA-N
MW933.97 g/mol
LogP15.70
Rot. Bonds12

About [4-[4-[2-[4-[4-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone

[4-[4-[2-[4-[4-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone (PubChem CID 58795324) has the molecular formula C56H37F6NO4S and a molecular weight of 933.97 g/mol. Its IUPAC name is [4-[4-[2-[4-[4-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[2-[4-[4-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
PubChem CID58795324
Molecular FormulaC56H37F6NO4S
Molecular Weight933.97 g/mol
Exact Mass933.23
IUPAC Name[4-[4-[2-[4-[4-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(-c8nc9ccccc9s8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C56H37F6NO4S/c1-34-7-10-37(11-8-34)51(64)39-17-25-44(26-18-39)66-46-29-21-42(22-30-46)54(55(57,58)59,56(60,61)62)43-23-31-47(32-24-43)67-45-27-19-40(20-28-45)52(65)38-15-13-36(14-16-38)41-12-9-35(2)48(33-41)53-63-49-5-3-4-6-50(49)68-53/h3-33H,1-2H3
InChIKeyLILIOSIFBLPEIV-UHFFFAOYSA-N
XLogP15.70
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.97
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[4-[2-[4-[4-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[4-[4-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[4-[2-[4-[4-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone (CID 58795324) is [4-[4-[2-[4-[4-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[4-[2-[4-[4-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[4-[2-[4-[4-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(-c8nc9ccccc9s8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[2-[4-[4-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
The InChIKey is LILIOSIFBLPEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37F6NO4S/c1-34-7-10-37(11-8-34)51(64)39-17-25-44(26-18-39)66-46-29-21-42(22-30-46)54(55(57,58)59,56(60,61)62)43-23-31-47(32-24-43)67-45-27-19-40(20-28-45)52(65)38-15-13-36(14-16-38)41-12-9-35(2)48(33-41)53-63-49-5-3-4-6-50(49)68-53/h3-33H,1-2H3.
What are the key properties of [4-[4-[2-[4-[4-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
[4-[4-[2-[4-[4-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone has a molecular weight of 933.97 g/mol, XLogP of 15.70, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[4-[4-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 58795324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).