5-[3-[[16-[[5-(3,5-dicyanophenyl)-2-hydroxyphenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-hydroxyphenyl]benzene-1,3-dicarbonitrile

C42H42N6O6 — CID 15447864

IUPAC5-[3-[[16-[[5-(3,5-dicyanophenyl)-2-hydroxyphenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-hydroxyphenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2ccc(O)c(CN3CCOCCOCCN(Cc4cc(-c5cc(C#N)cc(C#N)c5)ccc4O)CCOCCOCC3)c2)c1
InChIInChI=1S/C42H42N6O6/c43-25-31-17-32(26-44)20-37(19-31)35-1-3-41(49)39(23-35)29-47-5-9-51-13-15-53-11-7-48(8-12-54-16-14-52-10-6-47)30-40-24-36(2-4-42(40)50)38-21-33(27-45)18-34(22-38)28-46/h1-4,17-24,49-50H,5-16,29-30H2
InChIKeyAHZZXGIJORFOLX-UHFFFAOYSA-N
MW726.83 g/mol
LogP5.30
Rot. Bonds6

About 5-[3-[[16-[[5-(3,5-dicyanophenyl)-2-hydroxyphenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-hydroxyphenyl]benzene-1,3-dicarbonitrile

5-[3-[[16-[[5-(3,5-dicyanophenyl)-2-hydroxyphenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-hydroxyphenyl]benzene-1,3-dicarbonitrile (PubChem CID 15447864) has the molecular formula C42H42N6O6 and a molecular weight of 726.83 g/mol. Its IUPAC name is 5-[3-[[16-[[5-(3,5-dicyanophenyl)-2-hydroxyphenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-hydroxyphenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[3-[[16-[[5-(3,5-dicyanophenyl)-2-hydroxyphenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-hydroxyphenyl]benzene-1,3-dicarbonitrile
PubChem CID15447864
Molecular FormulaC42H42N6O6
Molecular Weight726.83 g/mol
Exact Mass726.32
IUPAC Name5-[3-[[16-[[5-(3,5-dicyanophenyl)-2-hydroxyphenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-hydroxyphenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2ccc(O)c(CN3CCOCCOCCN(Cc4cc(-c5cc(C#N)cc(C#N)c5)ccc4O)CCOCCOCC3)c2)c1
InChIInChI=1S/C42H42N6O6/c43-25-31-17-32(26-44)20-37(19-31)35-1-3-41(49)39(23-35)29-47-5-9-51-13-15-53-11-7-48(8-12-54-16-14-52-10-6-47)30-40-24-36(2-4-42(40)50)38-21-33(27-45)18-34(22-38)28-46/h1-4,17-24,49-50H,5-16,29-30H2
InChIKeyAHZZXGIJORFOLX-UHFFFAOYSA-N
XLogP5.30
TPSA179.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 5-[3-[[16-[[5-(3,5-dicyanophenyl)-2-hydroxyphenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-hydroxyphenyl]benzene-1,3-dicarbonitrile with MolForge

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Related Compounds

4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol
CID 11779275
2-(morpholin-4-ylmethyl)-5-(piperidin-1-ylmethyl)benzene-1,4-diol
CID 90293198
4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-5-(4-methylphenyl)dithiole-3-thione
CID 139658055
3-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-6,8-bis(morpholin-4-ylmethyl)-2H-chromen-7-ol
CID 122195666
4-benzyl-5-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]dithiole-3-thione
CID 139657973
4-[4-(morpholin-4-ylmethyl)phenyl]phenol
CID 39226445
4-[3-(dimethylamino)propyl]-2-(morpholin-4-ylmethyl)phenol
CID 170866768
5-amino-2-(morpholin-4-ylmethyl)phenol
CID 19799808
5-chloro-2-(morpholin-4-ylmethyl)benzonitrile
CID 118537804
4-[7-chloro-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzonitrile
CID 171492279
2-[(4-methylpiperazin-1-yl)methyl]-4-(3-morpholin-4-ylpropyl)phenol
CID 170870620
4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol
CID 10462009

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[16-[[5-(3,5-dicyanophenyl)-2-hydroxyphenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-hydroxyphenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[3-[[16-[[5-(3,5-dicyanophenyl)-2-hydroxyphenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-hydroxyphenyl]benzene-1,3-dicarbonitrile (CID 15447864) is 5-[3-[[16-[[5-(3,5-dicyanophenyl)-2-hydroxyphenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-hydroxyphenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[3-[[16-[[5-(3,5-dicyanophenyl)-2-hydroxyphenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-hydroxyphenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[3-[[16-[[5-(3,5-dicyanophenyl)-2-hydroxyphenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-hydroxyphenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc(O)c(CN3CCOCCOCCN(Cc4cc(-c5cc(C#N)cc(C#N)c5)ccc4O)CCOCCOCC3)c2)c1.
What is the InChIKey of 5-[3-[[16-[[5-(3,5-dicyanophenyl)-2-hydroxyphenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-hydroxyphenyl]benzene-1,3-dicarbonitrile?
The InChIKey is AHZZXGIJORFOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N6O6/c43-25-31-17-32(26-44)20-37(19-31)35-1-3-41(49)39(23-35)29-47-5-9-51-13-15-53-11-7-48(8-12-54-16-14-52-10-6-47)30-40-24-36(2-4-42(40)50)38-21-33(27-45)18-34(22-38)28-46/h1-4,17-24,49-50H,5-16,29-30H2.
What are the key properties of 5-[3-[[16-[[5-(3,5-dicyanophenyl)-2-hydroxyphenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-hydroxyphenyl]benzene-1,3-dicarbonitrile?
5-[3-[[16-[[5-(3,5-dicyanophenyl)-2-hydroxyphenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-hydroxyphenyl]benzene-1,3-dicarbonitrile has a molecular weight of 726.83 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[16-[[5-(3,5-dicyanophenyl)-2-hydroxyphenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-hydroxyphenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 15447864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).