[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone

C56H38F6O5S — CID 58693255

IUPAC[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(S)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C56H38F6O5S/c1-34-3-6-37(7-4-34)51(63)39-13-23-45(24-14-39)66-47-27-19-43(20-28-47)54(55(57,58)59,56(60,61)62)44-21-29-48(30-22-44)67-46-25-15-40(16-26-46)52(64)38-11-9-36(10-12-38)42-8-5-35(2)50(33-42)53(65)41-17-31-49(68)32-18-41/h3-33,68H,1-2H3
InChIKeyDQSZBRNFLOOQLF-UHFFFAOYSA-N
MW936.97 g/mol
LogP14.95
Rot. Bonds13

About [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone

[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone (PubChem CID 58693255) has the molecular formula C56H38F6O5S and a molecular weight of 936.97 g/mol. Its IUPAC name is [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
PubChem CID58693255
Molecular FormulaC56H38F6O5S
Molecular Weight936.97 g/mol
Exact Mass936.23
IUPAC Name[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(S)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C56H38F6O5S/c1-34-3-6-37(7-4-34)51(63)39-13-23-45(24-14-39)66-47-27-19-43(20-28-47)54(55(57,58)59,56(60,61)62)44-21-29-48(30-22-44)67-46-25-15-40(16-26-46)52(64)38-11-9-36(10-12-38)42-8-5-35(2)50(33-42)53(65)41-17-31-49(68)32-18-41/h3-33,68H,1-2H3
InChIKeyDQSZBRNFLOOQLF-UHFFFAOYSA-N
XLogP14.95
TPSA69.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.97
LogP ≤ 514.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone (CID 58693255) is [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(S)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
The InChIKey is DQSZBRNFLOOQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38F6O5S/c1-34-3-6-37(7-4-34)51(63)39-13-23-45(24-14-39)66-47-27-19-43(20-28-47)54(55(57,58)59,56(60,61)62)44-21-29-48(30-22-44)67-46-25-15-40(16-26-46)52(64)38-11-9-36(10-12-38)42-8-5-35(2)50(33-42)53(65)41-17-31-49(68)32-18-41/h3-33,68H,1-2H3.
What are the key properties of [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone?
[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone has a molecular weight of 936.97 g/mol, XLogP of 14.95, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 58693255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).