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

C34H14F2N4O4 — CID 176771024

IUPAC4-[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
SMILES[C-]#[N+]c1ccc(N2C(=O)c3ccc4c5c(cc(-c6ccc(F)c(F)c6)c(c35)C2=O)C(=O)N(c2ccc(C#N)cc2)C4=O)cc1
InChIInChI=1S/C34H14F2N4O4/c1-38-19-5-9-21(10-6-19)40-32(42)23-12-11-22-28-25(33(43)39(31(22)41)20-7-2-17(16-37)3-8-20)15-24(30(29(23)28)34(40)44)18-4-13-26(35)27(36)14-18/h2-15H
InChIKeyLCTVLXKIQLDTMV-UHFFFAOYSA-N
MW580.51 g/mol
LogP6.81
Rot. Bonds3

About 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

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 (PubChem CID 176771024) has the molecular formula C34H14F2N4O4 and a molecular weight of 580.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID176771024
Molecular FormulaC34H14F2N4O4
Molecular Weight580.51 g/mol
Exact Mass580.10
IUPAC Name4-[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
SMILES[C-]#[N+]c1ccc(N2C(=O)c3ccc4c5c(cc(-c6ccc(F)c(F)c6)c(c35)C2=O)C(=O)N(c2ccc(C#N)cc2)C4=O)cc1
InChIInChI=1S/C34H14F2N4O4/c1-38-19-5-9-21(10-6-19)40-32(42)23-12-11-22-28-25(33(43)39(31(22)41)20-7-2-17(16-37)3-8-20)15-24(30(29(23)28)34(40)44)18-4-13-26(35)27(36)14-18/h2-15H
InChIKeyLCTVLXKIQLDTMV-UHFFFAOYSA-N
XLogP6.81
TPSA102.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.51
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-(4-isocyanophenyl)benzonitrile
CID 22899905
2-naphthalen-2-yl-6,13-dipyridin-4-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 176771044
4-[9-[1,3-dioxo-2-(2,4,6-triphenylphenyl)isoindol-4-yl]-8-(4-isocyanophenyl)carbazol-1-yl]benzonitrile
CID 158897470
1-O-[4-(4-cyanophenyl)-3-fluorophenyl] 3-O-[3-fluoro-4-(4-isocyanophenyl)phenyl] propanedioate
CID 149172921
4-[9-(1,3-dioxo-2-phenylisoindol-4-yl)-8-(4-isocyano-2-methylphenyl)carbazol-1-yl]-3-methylbenzonitrile
CID 162173644
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile
CID 25113145
4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile
CID 102171225
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc(N2C(=O)c3ccc4c5c(cc(-c6ccc(F)c(F)c6)c(c35)C2=O)C(=O)N(c2ccc(C#N)cc2)C4=O)cc1.
What is the InChIKey of 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?
The InChIKey is LCTVLXKIQLDTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H14F2N4O4/c1-38-19-5-9-21(10-6-19)40-32(42)23-12-11-22-28-25(33(43)39(31(22)41)20-7-2-17(16-37)3-8-20)15-24(30(29(23)28)34(40)44)18-4-13-26(35)27(36)14-18/h2-15H.
What are the key properties of 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?
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 has a molecular weight of 580.51 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176771024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).