2,6-bis[2-[4-(N-(4-cyclohexyloxyphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile

C67H59N3O2 — CID 58635022

IUPAC2,6-bis[2-[4-(N-(4-cyclohexyloxyphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile
SMILESN#Cc1c2ccc(C=Cc3ccc(N(c4ccccc4)c4ccc(OC5CCCCC5)cc4)cc3)cc2cc2ccc(C=Cc3ccc(N(c4ccccc4)c4ccc(OC5CCCCC5)cc4)cc3)cc12
InChIInChI=1S/C67H59N3O2/c68-48-67-65-44-30-51(23-21-49-26-32-57(33-27-49)69(55-13-5-1-6-14-55)59-36-40-63(41-37-59)71-61-17-9-3-10-18-61)45-54(65)47-53-31-25-52(46-66(53)67)24-22-50-28-34-58(35-29-50)70(56-15-7-2-8-16-56)60-38-42-64(43-39-60)72-62-19-11-4-12-20-62/h1-2,5-8,13-16,21-47,61-62H,3-4,9-12,17-20H2
InChIKeyBSHNDXITDGEETF-UHFFFAOYSA-N
MW938.23 g/mol
LogP18.57
Rot. Bonds14

About 2,6-bis[2-[4-(N-(4-cyclohexyloxyphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile

2,6-bis[2-[4-(N-(4-cyclohexyloxyphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile (PubChem CID 58635022) has the molecular formula C67H59N3O2 and a molecular weight of 938.23 g/mol. Its IUPAC name is 2,6-bis[2-[4-(N-(4-cyclohexyloxyphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile.

Molecular Properties

Compound Name2,6-bis[2-[4-(N-(4-cyclohexyloxyphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile
PubChem CID58635022
Molecular FormulaC67H59N3O2
Molecular Weight938.23 g/mol
Exact Mass937.46
IUPAC Name2,6-bis[2-[4-(N-(4-cyclohexyloxyphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile
SMILESN#Cc1c2ccc(C=Cc3ccc(N(c4ccccc4)c4ccc(OC5CCCCC5)cc4)cc3)cc2cc2ccc(C=Cc3ccc(N(c4ccccc4)c4ccc(OC5CCCCC5)cc4)cc3)cc12
InChIInChI=1S/C67H59N3O2/c68-48-67-65-44-30-51(23-21-49-26-32-57(33-27-49)69(55-13-5-1-6-14-55)59-36-40-63(41-37-59)71-61-17-9-3-10-18-61)45-54(65)47-53-31-25-52(46-66(53)67)24-22-50-28-34-58(35-29-50)70(56-15-7-2-8-16-56)60-38-42-64(43-39-60)72-62-19-11-4-12-20-62/h1-2,5-8,13-16,21-47,61-62H,3-4,9-12,17-20H2
InChIKeyBSHNDXITDGEETF-UHFFFAOYSA-N
XLogP18.57
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.23
LogP ≤ 518.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-[4-(N-(4-cyclohexyloxyphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile?
The IUPAC name of 2,6-bis[2-[4-(N-(4-cyclohexyloxyphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile (CID 58635022) is 2,6-bis[2-[4-(N-(4-cyclohexyloxyphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile.
What is the SMILES notation for 2,6-bis[2-[4-(N-(4-cyclohexyloxyphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile?
The canonical SMILES for 2,6-bis[2-[4-(N-(4-cyclohexyloxyphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile is N#Cc1c2ccc(C=Cc3ccc(N(c4ccccc4)c4ccc(OC5CCCCC5)cc4)cc3)cc2cc2ccc(C=Cc3ccc(N(c4ccccc4)c4ccc(OC5CCCCC5)cc4)cc3)cc12.
What is the InChIKey of 2,6-bis[2-[4-(N-(4-cyclohexyloxyphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile?
The InChIKey is BSHNDXITDGEETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H59N3O2/c68-48-67-65-44-30-51(23-21-49-26-32-57(33-27-49)69(55-13-5-1-6-14-55)59-36-40-63(41-37-59)71-61-17-9-3-10-18-61)45-54(65)47-53-31-25-52(46-66(53)67)24-22-50-28-34-58(35-29-50)70(56-15-7-2-8-16-56)60-38-42-64(43-39-60)72-62-19-11-4-12-20-62/h1-2,5-8,13-16,21-47,61-62H,3-4,9-12,17-20H2.
What are the key properties of 2,6-bis[2-[4-(N-(4-cyclohexyloxyphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile?
2,6-bis[2-[4-(N-(4-cyclohexyloxyphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile has a molecular weight of 938.23 g/mol, XLogP of 18.57, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-[4-(N-(4-cyclohexyloxyphenyl)anilino)phenyl]ethenyl]anthracene-9-carbonitrile is sourced from PubChem (CID 58635022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).