2-[4-[2-[4-[3-[4-(3-benzoyl-4-methylphenyl)-3-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile

C62H39F6N3O5 — CID 118503761

IUPAC2-[4-[2-[4-[3-[4-(3-benzoyl-4-methylphenyl)-3-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile
SMILESCc1ccc(-c2ccc(-c3cccc(Oc4ccc(C(c5ccc(Oc6cccc(C)c6C#N)cc5)(C(F)(F)F)C(F)(F)F)cc4)c3C#N)cc2C(=O)c2ccc(Oc3ccccn3)cc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C62H39F6N3O5/c1-38-10-8-14-55(53(38)36-69)74-46-28-22-44(23-29-46)60(61(63,64)65,62(66,67)68)45-24-30-47(31-25-45)75-56-15-9-13-49(54(56)37-70)43-21-32-50(42-18-17-39(2)51(34-42)58(72)40-11-4-3-5-12-40)52(35-43)59(73)41-19-26-48(27-20-41)76-57-16-6-7-33-71-57/h3-35H,1-2H3
InChIKeyMEWBOSIRWIFTNA-UHFFFAOYSA-N
MW1020.00 g/mol
LogP16.03
Rot. Bonds14

About 2-[4-[2-[4-[3-[4-(3-benzoyl-4-methylphenyl)-3-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile

2-[4-[2-[4-[3-[4-(3-benzoyl-4-methylphenyl)-3-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile (PubChem CID 118503761) has the molecular formula C62H39F6N3O5 and a molecular weight of 1020.00 g/mol. Its IUPAC name is 2-[4-[2-[4-[3-[4-(3-benzoyl-4-methylphenyl)-3-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-[4-[3-[4-(3-benzoyl-4-methylphenyl)-3-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile
PubChem CID118503761
Molecular FormulaC62H39F6N3O5
Molecular Weight1020.00 g/mol
Exact Mass1019.28
IUPAC Name2-[4-[2-[4-[3-[4-(3-benzoyl-4-methylphenyl)-3-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile
SMILESCc1ccc(-c2ccc(-c3cccc(Oc4ccc(C(c5ccc(Oc6cccc(C)c6C#N)cc5)(C(F)(F)F)C(F)(F)F)cc4)c3C#N)cc2C(=O)c2ccc(Oc3ccccn3)cc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C62H39F6N3O5/c1-38-10-8-14-55(53(38)36-69)74-46-28-22-44(23-29-46)60(61(63,64)65,62(66,67)68)45-24-30-47(31-25-45)75-56-15-9-13-49(54(56)37-70)43-21-32-50(42-18-17-39(2)51(34-42)58(72)40-11-4-3-5-12-40)52(35-43)59(73)41-19-26-48(27-20-41)76-57-16-6-7-33-71-57/h3-35H,1-2H3
InChIKeyMEWBOSIRWIFTNA-UHFFFAOYSA-N
XLogP16.03
TPSA122.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.00
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-[4-[3-[4-(3-benzoyl-4-methylphenyl)-3-(4-pyridin-2-yloxybenzoyl)phenyl]-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-[4-(3-benzoyl-4-methylphenyl)-3-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile?
The IUPAC name of 2-[4-[2-[4-[3-[4-(3-benzoyl-4-methylphenyl)-3-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile (CID 118503761) is 2-[4-[2-[4-[3-[4-(3-benzoyl-4-methylphenyl)-3-(4-pyridin-2-yloxybenzoyl)phenyl]-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-[4-(3-benzoyl-4-methylphenyl)-3-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile?
The canonical SMILES for 2-[4-[2-[4-[3-[4-(3-benzoyl-4-methylphenyl)-3-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile is Cc1ccc(-c2ccc(-c3cccc(Oc4ccc(C(c5ccc(Oc6cccc(C)c6C#N)cc5)(C(F)(F)F)C(F)(F)F)cc4)c3C#N)cc2C(=O)c2ccc(Oc3ccccn3)cc2)cc1C(=O)c1ccccc1.
What is the InChIKey of 2-[4-[2-[4-[3-[4-(3-benzoyl-4-methylphenyl)-3-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile?
The InChIKey is MEWBOSIRWIFTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39F6N3O5/c1-38-10-8-14-55(53(38)36-69)74-46-28-22-44(23-29-46)60(61(63,64)65,62(66,67)68)45-24-30-47(31-25-45)75-56-15-9-13-49(54(56)37-70)43-21-32-50(42-18-17-39(2)51(34-42)58(72)40-11-4-3-5-12-40)52(35-43)59(73)41-19-26-48(27-20-41)76-57-16-6-7-33-71-57/h3-35H,1-2H3.
What are the key properties of 2-[4-[2-[4-[3-[4-(3-benzoyl-4-methylphenyl)-3-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile?
2-[4-[2-[4-[3-[4-(3-benzoyl-4-methylphenyl)-3-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile has a molecular weight of 1020.00 g/mol, XLogP of 16.03, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[3-[4-(3-benzoyl-4-methylphenyl)-3-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile is sourced from PubChem (CID 118503761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).