3-[[6,13-bis(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile

C35H15N5O5 — CID 170243131

IUPAC3-[[6,13-bis(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile
SMILESN#Cc1ccc(N2C(=O)c3ccc4c5c(c(Oc6cccc(C#N)c6)cc(c35)C2=O)C(=O)N(c2ccc(C#N)cc2)C4=O)cc1
InChIInChI=1S/C35H15N5O5/c36-16-19-4-8-22(9-5-19)39-32(41)25-12-13-26-30-29(25)27(34(39)43)15-28(45-24-3-1-2-21(14-24)18-38)31(30)35(44)40(33(26)42)23-10-6-20(17-37)7-11-23/h1-15H
InChIKeyLXJYJVHLIDCZTD-UHFFFAOYSA-N
MW585.54 g/mol
LogP5.85
Rot. Bonds4

About 3-[[6,13-bis(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile

3-[[6,13-bis(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile (PubChem CID 170243131) has the molecular formula C35H15N5O5 and a molecular weight of 585.54 g/mol. Its IUPAC name is 3-[[6,13-bis(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-[[6,13-bis(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile
PubChem CID170243131
Molecular FormulaC35H15N5O5
Molecular Weight585.54 g/mol
Exact Mass585.11
IUPAC Name3-[[6,13-bis(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile
SMILESN#Cc1ccc(N2C(=O)c3ccc4c5c(c(Oc6cccc(C#N)c6)cc(c35)C2=O)C(=O)N(c2ccc(C#N)cc2)C4=O)cc1
InChIInChI=1S/C35H15N5O5/c36-16-19-4-8-22(9-5-19)39-32(41)25-12-13-26-30-29(25)27(34(39)43)15-28(45-24-3-1-2-21(14-24)18-38)31(30)35(44)40(33(26)42)23-10-6-20(17-37)7-11-23/h1-15H
InChIKeyLXJYJVHLIDCZTD-UHFFFAOYSA-N
XLogP5.85
TPSA155.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.54
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[6,13-bis(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6,13-bis(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile?
The IUPAC name of 3-[[6,13-bis(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile (CID 170243131) is 3-[[6,13-bis(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile.
What is the SMILES notation for 3-[[6,13-bis(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile?
The canonical SMILES for 3-[[6,13-bis(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile is N#Cc1ccc(N2C(=O)c3ccc4c5c(c(Oc6cccc(C#N)c6)cc(c35)C2=O)C(=O)N(c2ccc(C#N)cc2)C4=O)cc1.
What is the InChIKey of 3-[[6,13-bis(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile?
The InChIKey is LXJYJVHLIDCZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H15N5O5/c36-16-19-4-8-22(9-5-19)39-32(41)25-12-13-26-30-29(25)27(34(39)43)15-28(45-24-3-1-2-21(14-24)18-38)31(30)35(44)40(33(26)42)23-10-6-20(17-37)7-11-23/h1-15H.
What are the key properties of 3-[[6,13-bis(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile?
3-[[6,13-bis(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile has a molecular weight of 585.54 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6,13-bis(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile is sourced from PubChem (CID 170243131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).