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

C70H45F6NO6S — CID 58795313

IUPAC[3-[4-[4-[2-[4-[4-[3-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cccc(C(=O)c3ccc(Oc4ccc(C(c5ccc(Oc6ccc(C(=O)c7cccc(C(=O)c8ccc(-c9ccc(C)c(-c%10nc%11ccccc%11s%10)c9)cc8)c7)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)c2)cc1
InChIInChI=1S/C70H45F6NO6S/c1-42-13-16-45(17-14-42)63(78)50-7-5-9-52(39-50)65(80)47-23-31-56(32-24-47)82-58-35-27-54(28-36-58)68(69(71,72)73,70(74,75)76)55-29-37-59(38-30-55)83-57-33-25-48(26-34-57)66(81)53-10-6-8-51(40-53)64(79)46-21-19-44(20-22-46)49-18-15-43(2)60(41-49)67-77-61-11-3-4-12-62(61)84-67/h3-41H,1-2H3
InChIKeyIWUZTEXUAJDNLF-UHFFFAOYSA-N
MW1142.19 g/mol
LogP18.17
Rot. Bonds16

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

[3-[4-[4-[2-[4-[4-[3-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone (PubChem CID 58795313) has the molecular formula C70H45F6NO6S and a molecular weight of 1142.19 g/mol. Its IUPAC name is [3-[4-[4-[2-[4-[4-[3-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[4-[4-[2-[4-[4-[3-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone
PubChem CID58795313
Molecular FormulaC70H45F6NO6S
Molecular Weight1142.19 g/mol
Exact Mass1141.29
IUPAC Name[3-[4-[4-[2-[4-[4-[3-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cccc(C(=O)c3ccc(Oc4ccc(C(c5ccc(Oc6ccc(C(=O)c7cccc(C(=O)c8ccc(-c9ccc(C)c(-c%10nc%11ccccc%11s%10)c9)cc8)c7)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)c2)cc1
InChIInChI=1S/C70H45F6NO6S/c1-42-13-16-45(17-14-42)63(78)50-7-5-9-52(39-50)65(80)47-23-31-56(32-24-47)82-58-35-27-54(28-36-58)68(69(71,72)73,70(74,75)76)55-29-37-59(38-30-55)83-57-33-25-48(26-34-57)66(81)53-10-6-8-51(40-53)64(79)46-21-19-44(20-22-46)49-18-15-43(2)60(41-49)67-77-61-11-3-4-12-62(61)84-67/h3-41H,1-2H3
InChIKeyIWUZTEXUAJDNLF-UHFFFAOYSA-N
XLogP18.17
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.19
LogP ≤ 518.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-[2-[4-[4-[3-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone?
The IUPAC name of [3-[4-[4-[2-[4-[4-[3-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone (CID 58795313) is [3-[4-[4-[2-[4-[4-[3-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3-[4-[4-[2-[4-[4-[3-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [3-[4-[4-[2-[4-[4-[3-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2cccc(C(=O)c3ccc(Oc4ccc(C(c5ccc(Oc6ccc(C(=O)c7cccc(C(=O)c8ccc(-c9ccc(C)c(-c%10nc%11ccccc%11s%10)c9)cc8)c7)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)c2)cc1.
What is the InChIKey of [3-[4-[4-[2-[4-[4-[3-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone?
The InChIKey is IWUZTEXUAJDNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H45F6NO6S/c1-42-13-16-45(17-14-42)63(78)50-7-5-9-52(39-50)65(80)47-23-31-56(32-24-47)82-58-35-27-54(28-36-58)68(69(71,72)73,70(74,75)76)55-29-37-59(38-30-55)83-57-33-25-48(26-34-57)66(81)53-10-6-8-51(40-53)64(79)46-21-19-44(20-22-46)49-18-15-43(2)60(41-49)67-77-61-11-3-4-12-62(61)84-67/h3-41H,1-2H3.
What are the key properties of [3-[4-[4-[2-[4-[4-[3-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone?
[3-[4-[4-[2-[4-[4-[3-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone has a molecular weight of 1142.19 g/mol, XLogP of 18.17, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-[2-[4-[4-[3-[4-[3-(1,3-benzothiazol-2-yl)-4-methylphenyl]benzoyl]benzoyl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 58795313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).