5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]hexoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylbenzonitrile

C52H37F12N3O4 — CID 160587043

IUPAC5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]hexoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylbenzonitrile
SMILES[C-]#[N+]c1ccc(Oc2ccc(C(c3ccc(OCCCCCCOc4ccc(C(c5ccc(Oc6ccc(C)c(C#N)c6)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1[N+]#[C-]
InChIInChI=1S/C52H37F12N3O4/c1-33-8-17-43(30-34(33)32-65)70-41-22-13-37(14-23-41)47(49(53,54)55,50(56,57)58)35-9-18-39(19-10-35)68-28-6-4-5-7-29-69-40-20-11-36(12-21-40)48(51(59,60)61,52(62,63)64)38-15-24-42(25-16-38)71-44-26-27-45(66-2)46(31-44)67-3/h8-27,30-31H,4-7,28-29H2,1H3
InChIKeyRCNIAPVLWMZCRL-UHFFFAOYSA-N
MW995.86 g/mol
LogP16.39
Rot. Bonds17

About 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]hexoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylbenzonitrile

5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]hexoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylbenzonitrile (PubChem CID 160587043) has the molecular formula C52H37F12N3O4 and a molecular weight of 995.86 g/mol. Its IUPAC name is 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]hexoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]hexoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylbenzonitrile
PubChem CID160587043
Molecular FormulaC52H37F12N3O4
Molecular Weight995.86 g/mol
Exact Mass995.26
IUPAC Name5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]hexoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylbenzonitrile
SMILES[C-]#[N+]c1ccc(Oc2ccc(C(c3ccc(OCCCCCCOc4ccc(C(c5ccc(Oc6ccc(C)c(C#N)c6)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1[N+]#[C-]
InChIInChI=1S/C52H37F12N3O4/c1-33-8-17-43(30-34(33)32-65)70-41-22-13-37(14-23-41)47(49(53,54)55,50(56,57)58)35-9-18-39(19-10-35)68-28-6-4-5-7-29-69-40-20-11-36(12-21-40)48(51(59,60)61,52(62,63)64)38-15-24-42(25-16-38)71-44-26-27-45(66-2)46(31-44)67-3/h8-27,30-31H,4-7,28-29H2,1H3
InChIKeyRCNIAPVLWMZCRL-UHFFFAOYSA-N
XLogP16.39
TPSA69.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.86
LogP ≤ 516.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]hexoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylbenzonitrile with MolForge

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Related Compounds

5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenoxy]-2-methylbenzonitrile
CID 161103659
2-isocyano-5-(4-methylphenoxy)benzonitrile
CID 165007641
4-[4-[1-[4-(3-cyano-4-isocyanophenoxy)phenyl]-1-[4-[2-[4-(3-cyano-4-isocyanophenoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]-2-isocyanobenzonitrile
CID 153426957
2-methyl-5-phenoxybenzonitrile
CID 156815306
1,2-diisocyano-4-nitrobenzene;4-[4-[2-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
CID 167577807
5-[6-(3,4-diisocyanophenoxy)pyrimidin-4-yl]oxy-2-methylbenzonitrile;5-[2-(3,4-diisocyanophenoxy)quinolin-4-yl]oxy-2-methylbenzonitrile
CID 123329505
4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile
CID 158070713
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile
CID 20750525
4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43320722
5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile
CID 140701575
benzene;benzylbenzene;1-[2,2-dimethyl-3-(4-methylphenoxy)propoxy]-4-methylbenzene;ethane;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;methoxymethane;1-methyl-4-[5-(4-methylphenoxy)pentoxy]benzene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;phenoxybenzene
CID 159682951

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]hexoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylbenzonitrile?
The IUPAC name of 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]hexoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylbenzonitrile (CID 160587043) is 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]hexoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylbenzonitrile.
What is the SMILES notation for 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]hexoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylbenzonitrile?
The canonical SMILES for 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]hexoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylbenzonitrile is [C-]#[N+]c1ccc(Oc2ccc(C(c3ccc(OCCCCCCOc4ccc(C(c5ccc(Oc6ccc(C)c(C#N)c6)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1[N+]#[C-].
What is the InChIKey of 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]hexoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylbenzonitrile?
The InChIKey is RCNIAPVLWMZCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37F12N3O4/c1-33-8-17-43(30-34(33)32-65)70-41-22-13-37(14-23-41)47(49(53,54)55,50(56,57)58)35-9-18-39(19-10-35)68-28-6-4-5-7-29-69-40-20-11-36(12-21-40)48(51(59,60)61,52(62,63)64)38-15-24-42(25-16-38)71-44-26-27-45(66-2)46(31-44)67-3/h8-27,30-31H,4-7,28-29H2,1H3.
What are the key properties of 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]hexoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylbenzonitrile?
5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]hexoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylbenzonitrile has a molecular weight of 995.86 g/mol, XLogP of 16.39, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[6-[4-[2-[4-(3,4-diisocyanophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]hexoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-methylbenzonitrile is sourced from PubChem (CID 160587043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).