4-(benzotriazol-1-yl)-5-(4-tritylphenoxy)benzene-1,2-dicarbonitrile

C39H25N5O — CID 5003043

IUPAC4-(benzotriazol-1-yl)-5-(4-tritylphenoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(Oc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c(-n2nnc3ccccc32)cc1C#N
InChIInChI=1S/C39H25N5O/c40-26-28-24-37(44-36-19-11-10-18-35(36)42-43-44)38(25-29(28)27-41)45-34-22-20-33(21-23-34)39(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-25H
InChIKeyVZKZYZHVONCRGQ-UHFFFAOYSA-N
MW579.66 g/mol
LogP8.34
Rot. Bonds7

About 4-(benzotriazol-1-yl)-5-(4-tritylphenoxy)benzene-1,2-dicarbonitrile

4-(benzotriazol-1-yl)-5-(4-tritylphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 5003043) has the molecular formula C39H25N5O and a molecular weight of 579.66 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-5-(4-tritylphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-5-(4-tritylphenoxy)benzene-1,2-dicarbonitrile
PubChem CID5003043
Molecular FormulaC39H25N5O
Molecular Weight579.66 g/mol
Exact Mass579.21
IUPAC Name4-(benzotriazol-1-yl)-5-(4-tritylphenoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(Oc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c(-n2nnc3ccccc32)cc1C#N
InChIInChI=1S/C39H25N5O/c40-26-28-24-37(44-36-19-11-10-18-35(36)42-43-44)38(25-29(28)27-41)45-34-22-20-33(21-23-34)39(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-25H
InChIKeyVZKZYZHVONCRGQ-UHFFFAOYSA-N
XLogP8.34
TPSA87.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-5-(4-tritylphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(benzotriazol-1-yl)-5-(4-tritylphenoxy)benzene-1,2-dicarbonitrile (CID 5003043) is 4-(benzotriazol-1-yl)-5-(4-tritylphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(benzotriazol-1-yl)-5-(4-tritylphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(benzotriazol-1-yl)-5-(4-tritylphenoxy)benzene-1,2-dicarbonitrile is N#Cc1cc(Oc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c(-n2nnc3ccccc32)cc1C#N.
What is the InChIKey of 4-(benzotriazol-1-yl)-5-(4-tritylphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is VZKZYZHVONCRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N5O/c40-26-28-24-37(44-36-19-11-10-18-35(36)42-43-44)38(25-29(28)27-41)45-34-22-20-33(21-23-34)39(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-25H.
What are the key properties of 4-(benzotriazol-1-yl)-5-(4-tritylphenoxy)benzene-1,2-dicarbonitrile?
4-(benzotriazol-1-yl)-5-(4-tritylphenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 579.66 g/mol, XLogP of 8.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-5-(4-tritylphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 5003043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).