4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile

C76H82N4O6 — CID 100997509

IUPAC4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCCOc3ccc(/C=N/c4ccc(OCCCCCCCCOc5ccc(/N=C/c6ccc(OCCCCCCCCOc7ccc(-c8ccc(C#N)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C76H82N4O6/c77-57-61-19-27-65(28-20-61)67-31-43-73(44-32-67)83-53-15-9-3-1-7-13-51-81-71-39-23-63(24-40-71)59-79-69-35-47-75(48-36-69)85-55-17-11-5-6-12-18-56-86-76-49-37-70(38-50-76)80-60-64-25-41-72(42-26-64)82-52-14-8-2-4-10-16-54-84-74-45-33-68(34-46-74)66-29-21-62(58-78)22-30-66/h19-50,59-60H,1-18,51-56H2/b79-59+,80-60+
InChIKeyGFTWBSBJFHEZGW-AWOUZWEYSA-N
MW1147.51 g/mol
LogP19.66
Rot. Bonds39

About 4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile

4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile (PubChem CID 100997509) has the molecular formula C76H82N4O6 and a molecular weight of 1147.51 g/mol. Its IUPAC name is 4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile
PubChem CID100997509
Molecular FormulaC76H82N4O6
Molecular Weight1147.51 g/mol
Exact Mass1146.62
IUPAC Name4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCCOc3ccc(/C=N/c4ccc(OCCCCCCCCOc5ccc(/N=C/c6ccc(OCCCCCCCCOc7ccc(-c8ccc(C#N)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C76H82N4O6/c77-57-61-19-27-65(28-20-61)67-31-43-73(44-32-67)83-53-15-9-3-1-7-13-51-81-71-39-23-63(24-40-71)59-79-69-35-47-75(48-36-69)85-55-17-11-5-6-12-18-56-86-76-49-37-70(38-50-76)80-60-64-25-41-72(42-26-64)82-52-14-8-2-4-10-16-54-84-74-45-33-68(34-46-74)66-29-21-62(58-78)22-30-66/h19-50,59-60H,1-18,51-56H2/b79-59+,80-60+
InChIKeyGFTWBSBJFHEZGW-AWOUZWEYSA-N
XLogP19.66
TPSA127.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.51
LogP ≤ 519.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile with MolForge

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Related Compounds

4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile
CID 102069288
4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile
CID 102120024
4-[4-[4-[4-[[4-[(2R)-2-methylbutyl]phenyl]iminomethyl]phenoxy]butoxy]phenyl]benzonitrile
CID 169302425
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
1-[4-[4-[(4-octoxyphenyl)methylideneamino]phenyl]phenyl]dodecan-1-one
CID 100997255
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
1-[4-[3-[4-[(4-methoxyphenyl)diazenyl]phenoxy]propoxy]phenyl]-N-[4-[5-[4-[[4-[3-[4-[(4-methoxyphenyl)diazenyl]phenoxy]propoxy]phenyl]methylideneamino]phenoxy]pentoxy]phenyl]methanimine
CID 101153259
N-(4-hexoxyphenyl)-1-(4-methoxyphenyl)methanimine
CID 86094874
4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
CID 102084171
1-(4-ethoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 71354191

Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile (CID 100997509) is 4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCCCCCCCCOc3ccc(/C=N/c4ccc(OCCCCCCCCOc5ccc(/N=C/c6ccc(OCCCCCCCCOc7ccc(-c8ccc(C#N)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile?
The InChIKey is GFTWBSBJFHEZGW-AWOUZWEYSA-N. The full InChI is InChI=1S/C76H82N4O6/c77-57-61-19-27-65(28-20-61)67-31-43-73(44-32-67)83-53-15-9-3-1-7-13-51-81-71-39-23-63(24-40-71)59-79-69-35-47-75(48-36-69)85-55-17-11-5-6-12-18-56-86-76-49-37-70(38-50-76)80-60-64-25-41-72(42-26-64)82-52-14-8-2-4-10-16-54-84-74-45-33-68(34-46-74)66-29-21-62(58-78)22-30-66/h19-50,59-60H,1-18,51-56H2/b79-59+,80-60+.
What are the key properties of 4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile?
4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile has a molecular weight of 1147.51 g/mol, XLogP of 19.66, 39 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[8-[4-[[4-[8-[4-[[4-[8-[4-(4-cyanophenyl)phenoxy]octoxy]phenyl]methylideneamino]phenoxy]octoxy]phenyl]iminomethyl]phenoxy]octoxy]phenyl]benzonitrile is sourced from PubChem (CID 100997509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).