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

C62H39F6N3O5 — CID 89475985

IUPAC2-[4-[2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(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)c(C(=O)c3ccc(Oc4ccccn4)cc3)c2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C62H39F6N3O5/c1-38-17-31-48(51(34-38)58(72)40-11-4-3-5-12-40)42-20-32-50(52(35-42)59(73)41-18-25-47(26-19-41)76-57-16-6-7-33-71-57)49-13-9-15-56(54(49)37-70)75-46-29-23-44(24-30-46)60(61(63,64)65,62(66,67)68)43-21-27-45(28-22-43)74-55-14-8-10-39(2)53(55)36-69/h3-35H,1-2H3
InChIKeyADPNSAYXYWIRFW-UHFFFAOYSA-N
MW1020.00 g/mol
LogP16.03
Rot. Bonds14

About 2-[4-[2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(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-(2-benzoyl-4-methylphenyl)-2-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile (PubChem CID 89475985) has the molecular formula C62H39F6N3O5 and a molecular weight of 1020.00 g/mol. Its IUPAC name is 2-[4-[2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(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-(2-benzoyl-4-methylphenyl)-2-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile
PubChem CID89475985
Molecular FormulaC62H39F6N3O5
Molecular Weight1020.00 g/mol
Exact Mass1019.28
IUPAC Name2-[4-[2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(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)c(C(=O)c3ccc(Oc4ccccn4)cc3)c2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C62H39F6N3O5/c1-38-17-31-48(51(34-38)58(72)40-11-4-3-5-12-40)42-20-32-50(52(35-42)59(73)41-18-25-47(26-19-41)76-57-16-6-7-33-71-57)49-13-9-15-56(54(49)37-70)75-46-29-23-44(24-30-46)60(61(63,64)65,62(66,67)68)43-21-27-45(28-22-43)74-55-14-8-10-39(2)53(55)36-69/h3-35H,1-2H3
InChIKeyADPNSAYXYWIRFW-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-(2-benzoyl-4-methylphenyl)-2-(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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Related Compounds

2-(4-Benzoylphenoxy)pyridine-3-carbonitrile
CID 511933
(4-Methoxyphenyl)-(6-methoxy-3-pyridin-3-ylnaphthalen-2-yl)methanone
CID 25131496
1-(5'-(4-(tert-Butyl)phenyl)-4'-(4-methoxyphenyl)-3'-phenyl-6'-(pyridin-4-yl)-4''-(trifluoromethyl)-[1,1':2',1''-terphenyl]-4-yl)ethan-1-one
CID 86341893
Bis{1-[4-(benzyloxy)phenyl]-4,4,4-trifluorobutane-1,3-dionato(1-)}dipyridinecobalt(II)
CID 139082227
4-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyridin-2-yl]oxy-2,3-dihydroinden-1-one
CID 18673891
10,10-Bis[(2-fluoro-4-pyridinyl)methyl]-3-methoxyanthracen-9-one
CID 19606069
10,10-Bis[(2-fluoro-4-pyridinyl)methyl]-2,6-dimethoxyanthracen-9-one
CID 19606071
4-(2-Pyridyloxy)-4'-(1-phenoxy-1,2,3,3,3-pentafluoropropoxy)benzophenone
CID 19821226
6-[5-(trifluoromethyl)pyridin-2-yl]oxy-3,4-dihydro-2H-naphthalen-1-one
CID 21281641
N-(3,5-Bis-trifluoromethyl-benzyl)-6-(3-cyano-phenoxy)-N-methyl-4-o-tolyl-nicotinamide
CID 23502813
10,10-Bis[(6-fluoro-3-pyridinyl)methyl]-2,6-dimethoxyanthracen-9-one
CID 53766402
4-[[5-[2-[4-(Trifluoromethyl)phenyl]ethenyl]-2-pyridinyl]oxy]-2,3-dihydroinden-1-one
CID 54145940

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(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-(2-benzoyl-4-methylphenyl)-2-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile (CID 89475985) is 2-[4-[2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(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-(2-benzoyl-4-methylphenyl)-2-(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-(2-benzoyl-4-methylphenyl)-2-(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)c(C(=O)c3ccc(Oc4ccccn4)cc3)c2)c(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-[4-[2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-methylbenzonitrile?
The InChIKey is ADPNSAYXYWIRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39F6N3O5/c1-38-17-31-48(51(34-38)58(72)40-11-4-3-5-12-40)42-20-32-50(52(35-42)59(73)41-18-25-47(26-19-41)76-57-16-6-7-33-71-57)49-13-9-15-56(54(49)37-70)75-46-29-23-44(24-30-46)60(61(63,64)65,62(66,67)68)43-21-27-45(28-22-43)74-55-14-8-10-39(2)53(55)36-69/h3-35H,1-2H3.
What are the key properties of 2-[4-[2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(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-(2-benzoyl-4-methylphenyl)-2-(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-(2-benzoyl-4-methylphenyl)-2-(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 89475985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).