4-[[6-(4-cyanophenyl)-13-(4-isocyanophenyl)-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]benzene-1,2-dicarbonitrile

C36H14N6O5 — CID 176771062

IUPAC4-[[6-(4-cyanophenyl)-13-(4-isocyanophenyl)-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]benzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1ccc(N2C(=O)c3ccc4c5c(cc(Oc6ccc(C#N)c(C#N)c6)c(c35)C2=O)C(=O)N(c2ccc(C#N)cc2)C4=O)cc1
InChIInChI=1S/C36H14N6O5/c1-40-22-5-9-24(10-6-22)42-34(44)27-13-12-26-30-28(35(45)41(33(26)43)23-7-2-19(16-37)3-8-23)15-29(32(31(27)30)36(42)46)47-25-11-4-20(17-38)21(14-25)18-39/h2-15H
InChIKeyIXOOCVCPAQFOGI-UHFFFAOYSA-N
MW610.55 g/mol
LogP6.40
Rot. Bonds4

About 4-[[6-(4-cyanophenyl)-13-(4-isocyanophenyl)-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]benzene-1,2-dicarbonitrile

4-[[6-(4-cyanophenyl)-13-(4-isocyanophenyl)-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]benzene-1,2-dicarbonitrile (PubChem CID 176771062) has the molecular formula C36H14N6O5 and a molecular weight of 610.55 g/mol. Its IUPAC name is 4-[[6-(4-cyanophenyl)-13-(4-isocyanophenyl)-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]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[[6-(4-cyanophenyl)-13-(4-isocyanophenyl)-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]benzene-1,2-dicarbonitrile
PubChem CID176771062
Molecular FormulaC36H14N6O5
Molecular Weight610.55 g/mol
Exact Mass610.10
IUPAC Name4-[[6-(4-cyanophenyl)-13-(4-isocyanophenyl)-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]benzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1ccc(N2C(=O)c3ccc4c5c(cc(Oc6ccc(C#N)c(C#N)c6)c(c35)C2=O)C(=O)N(c2ccc(C#N)cc2)C4=O)cc1
InChIInChI=1S/C36H14N6O5/c1-40-22-5-9-24(10-6-22)42-34(44)27-13-12-26-30-28(35(45)41(33(26)43)23-7-2-19(16-37)3-8-23)15-29(32(31(27)30)36(42)46)47-25-11-4-20(17-38)21(14-25)18-39/h2-15H
InChIKeyIXOOCVCPAQFOGI-UHFFFAOYSA-N
XLogP6.40
TPSA159.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.55
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[6-(4-cyanophenyl)-13-(4-isocyanophenyl)-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]benzene-1,2-dicarbonitrile with MolForge

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Related Compounds

4-[13-(4-isocyanophenyl)-5,7,12,14-tetraoxo-2-pyridin-3-yloxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]benzonitrile
CID 176771003
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
4-[2-(3,4-difluorophenyl)-13-(4-isocyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]benzonitrile
CID 176771024
2-[13-(2-isocyano-4-methylphenyl)-3-(3-methylphenoxy)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]-5-methylbenzonitrile
CID 176771068
4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile
CID 765217
2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3651425
2-[[2-[18-[1-[2-(2-chloroprop-2-enoyloxy)ethylamino]-4-methyl-1-oxopentan-2-yl]-11,14-bis(4-cyanophenoxy)-22,26-bis(4-isocyanophenoxy)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoyl]amino]ethyl 2-chloroprop-2-enoate
CID 166049752
18-(4-benzylphenyl)-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile
CID 59760193
4-[4-[5-[4-[[4-[2-[4-(3,4-dicyanophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxy-3,5-dimethylphenyl]-(4-methoxyphenyl)methyl]-2,6-dimethylphenoxy]-1,3-dioxoisoindol-2-yl]phenoxy]benzene-1,2-dicarbonitrile
CID 101495436
4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)-8-(4-isocyano-2-methylphenyl)carbazol-1-yl]-3-methylbenzonitrile
CID 162173644
4-[2,3,5,6-tetrafluoro-4-(4-isocyanophenoxy)phenoxy]benzonitrile
CID 21178522
4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile
CID 25113145

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-cyanophenyl)-13-(4-isocyanophenyl)-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]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[[6-(4-cyanophenyl)-13-(4-isocyanophenyl)-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]benzene-1,2-dicarbonitrile (CID 176771062) is 4-[[6-(4-cyanophenyl)-13-(4-isocyanophenyl)-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]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[[6-(4-cyanophenyl)-13-(4-isocyanophenyl)-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]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[[6-(4-cyanophenyl)-13-(4-isocyanophenyl)-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]benzene-1,2-dicarbonitrile is [C-]#[N+]c1ccc(N2C(=O)c3ccc4c5c(cc(Oc6ccc(C#N)c(C#N)c6)c(c35)C2=O)C(=O)N(c2ccc(C#N)cc2)C4=O)cc1.
What is the InChIKey of 4-[[6-(4-cyanophenyl)-13-(4-isocyanophenyl)-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]benzene-1,2-dicarbonitrile?
The InChIKey is IXOOCVCPAQFOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H14N6O5/c1-40-22-5-9-24(10-6-22)42-34(44)27-13-12-26-30-28(35(45)41(33(26)43)23-7-2-19(16-37)3-8-23)15-29(32(31(27)30)36(42)46)47-25-11-4-20(17-38)21(14-25)18-39/h2-15H.
What are the key properties of 4-[[6-(4-cyanophenyl)-13-(4-isocyanophenyl)-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]benzene-1,2-dicarbonitrile?
4-[[6-(4-cyanophenyl)-13-(4-isocyanophenyl)-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]benzene-1,2-dicarbonitrile has a molecular weight of 610.55 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-cyanophenyl)-13-(4-isocyanophenyl)-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]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 176771062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).