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

C53H34N6O3 — CID 153426957

IUPAC4-[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
SMILES[C-]#[N+]c1ccc(Oc2ccc(C(C)(C)c3ccc(C(C)(c4ccc(Oc5ccc([N+]#[C-])c(C#N)c5)cc4)c4ccc(Oc5ccc(C#N)c([N+]#[C-])c5)cc4)cc3)cc2)cc1C#N
InChIInChI=1S/C53H34N6O3/c1-52(2,39-12-19-43(20-13-39)60-46-25-27-49(57-4)36(29-46)33-55)38-8-10-40(11-9-38)53(3,41-14-21-44(22-15-41)61-47-26-28-50(58-5)37(30-47)34-56)42-16-23-45(24-17-42)62-48-18-7-35(32-54)51(31-48)59-6/h7-31H,1-3H3
InChIKeyRULRIRIJSSXCQR-UHFFFAOYSA-N
MW802.89 g/mol
LogP14.01
Rot. Bonds11

About 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

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 (PubChem CID 153426957) has the molecular formula C53H34N6O3 and a molecular weight of 802.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID153426957
Molecular FormulaC53H34N6O3
Molecular Weight802.89 g/mol
Exact Mass802.27
IUPAC Name4-[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
SMILES[C-]#[N+]c1ccc(Oc2ccc(C(C)(C)c3ccc(C(C)(c4ccc(Oc5ccc([N+]#[C-])c(C#N)c5)cc4)c4ccc(Oc5ccc(C#N)c([N+]#[C-])c5)cc4)cc3)cc2)cc1C#N
InChIInChI=1S/C53H34N6O3/c1-52(2,39-12-19-43(20-13-39)60-46-25-27-49(57-4)36(29-46)33-55)38-8-10-40(11-9-38)53(3,41-14-21-44(22-15-41)61-47-26-28-50(58-5)37(30-47)34-56)42-16-23-45(24-17-42)62-48-18-7-35(32-54)51(31-48)59-6/h7-31H,1-3H3
InChIKeyRULRIRIJSSXCQR-UHFFFAOYSA-N
XLogP14.01
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.89
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile
CID 102106236
2-isocyano-5-(4-methylphenoxy)benzonitrile
CID 165007641
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
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
2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile
CID 157139484
4-[4-[4-[(3,4-diisocyanophenyl)methyl]phenyl]phenoxy]benzene-1,2-dicarbonitrile
CID 158070713
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
4-[4-[[4-(3,4-diisocyanophenoxy)phenyl]-phenylphosphoryl]phenoxy]benzene-1,2-dicarbonitrile
CID 20750525
4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile
CID 166451827
5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile
CID 140701575
4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile;2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone
CID 157139483
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc(Oc2ccc(C(C)(C)c3ccc(C(C)(c4ccc(Oc5ccc([N+]#[C-])c(C#N)c5)cc4)c4ccc(Oc5ccc(C#N)c([N+]#[C-])c5)cc4)cc3)cc2)cc1C#N.
What is the InChIKey of 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?
The InChIKey is RULRIRIJSSXCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N6O3/c1-52(2,39-12-19-43(20-13-39)60-46-25-27-49(57-4)36(29-46)33-55)38-8-10-40(11-9-38)53(3,41-14-21-44(22-15-41)61-47-26-28-50(58-5)37(30-47)34-56)42-16-23-45(24-17-42)62-48-18-7-35(32-54)51(31-48)59-6/h7-31H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 802.89 g/mol, XLogP of 14.01, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153426957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).