4-[6-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-6-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-phenyl-6-(3,4,5-trifluorophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile

C118H56F8N16 — CID 165097355

IUPAC4-[6-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-6-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-phenyl-6-(3,4,5-trifluorophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2nc3cc(-c4c(F)c(F)c(F)c(F)c4F)c4c(-c5ccccc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.[C-]#[N+]c1ccc(-c2nc3cc(-c4cc(F)c(F)c(F)c4)c4c(-c5ccccc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.[C-]#[N+]c1ccc(-c2nc3cc([N+]#[C-])c4c(-c5ccccc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C41H18F5N5.C41H20F3N5.C36H18N6/c1-48-25-17-15-24(16-18-25)39-40(23-13-11-21(20-47)12-14-23)51-41-29(50-39)19-27(32-33(42)35(44)37(46)36(45)34(32)43)31-30(41)26-9-5-6-10-28(26)49-38(31)22-7-3-2-4-8-22;1-46-28-17-15-26(16-18-28)39-40(25-13-11-23(22-45)12-14-25)49-41-34(48-39)21-30(27-19-31(42)37(44)32(43)20-27)36-35(41)29-9-5-6-10-33(29)47-38(36)24-7-3-2-4-8-24;1-38-26-18-16-25(17-19-26)34-35(24-14-12-22(21-37)13-15-24)42-36-30(41-34)20-29(39-2)32-31(36)27-10-6-7-11-28(27)40-33(32)23-8-4-3-5-9-23/h2-19H;2-21H;3-20H
InChIKeyXSQTXEBZRGKPCJ-UHFFFAOYSA-N
MW1849.84 g/mol
LogP31.26
Rot. Bonds11

About 4-[6-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-6-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-phenyl-6-(3,4,5-trifluorophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile

4-[6-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-6-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-phenyl-6-(3,4,5-trifluorophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile (PubChem CID 165097355) has the molecular formula C118H56F8N16 and a molecular weight of 1849.84 g/mol. Its IUPAC name is 4-[6-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-6-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-phenyl-6-(3,4,5-trifluorophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-6-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-phenyl-6-(3,4,5-trifluorophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
PubChem CID165097355
Molecular FormulaC118H56F8N16
Molecular Weight1849.84 g/mol
Exact Mass1848.47
IUPAC Name4-[6-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-6-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-phenyl-6-(3,4,5-trifluorophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2nc3cc(-c4c(F)c(F)c(F)c(F)c4F)c4c(-c5ccccc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.[C-]#[N+]c1ccc(-c2nc3cc(-c4cc(F)c(F)c(F)c4)c4c(-c5ccccc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.[C-]#[N+]c1ccc(-c2nc3cc([N+]#[C-])c4c(-c5ccccc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C41H18F5N5.C41H20F3N5.C36H18N6/c1-48-25-17-15-24(16-18-25)39-40(23-13-11-21(20-47)12-14-23)51-41-29(50-39)19-27(32-33(42)35(44)37(46)36(45)34(32)43)31-30(41)26-9-5-6-10-28(26)49-38(31)22-7-3-2-4-8-22;1-46-28-17-15-26(16-18-28)39-40(25-13-11-23(22-45)12-14-25)49-41-34(48-39)21-30(27-19-31(42)37(44)32(43)20-27)36-35(41)29-9-5-6-10-33(29)47-38(36)24-7-3-2-4-8-24;1-38-26-18-16-25(17-19-26)34-35(24-14-12-22(21-37)13-15-24)42-36-30(41-34)20-29(39-2)32-31(36)27-10-6-7-11-28(27)40-33(32)23-8-4-3-5-9-23/h2-19H;2-21H;3-20H
InChIKeyXSQTXEBZRGKPCJ-UHFFFAOYSA-N
XLogP31.26
TPSA204.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001849.84
LogP ≤ 531.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[6-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-6-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-phenyl-6-(3,4,5-trifluorophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile with MolForge

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Related Compounds

4-[6-isocyano-3,7-bis(4-isocyanophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[6-isocyano-3-(4-isocyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164994853
4-[6-isocyano-3-(4-isocyanophenyl)-7-[2-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767761
4-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767885
5-[2,3,5-tris(4-isocyanophenyl)pyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile
CID 164767960
4-[2-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-6-methylpyrazino[2,3-k]phenanthridin-7-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile
CID 165033046
2,3-bis(4-isocyanophenyl)-5-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile
CID 164767970
4-[3-(4-isocyanophenyl)-6-methyl-7-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-6-methyl-7-[4-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 165032039
4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767765
3-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-5-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 165030114
5-[5-[4-(3-cyano-5-isocyanophenyl)phenyl]-2,3-diphenylpyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile
CID 164767934
4-[2-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile
CID 167064208
4-[5-(3,5-diisocyanophenyl)-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767823

Frequently Asked Questions

What is the IUPAC name of 4-[6-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-6-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-phenyl-6-(3,4,5-trifluorophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?
The IUPAC name of 4-[6-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-6-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-phenyl-6-(3,4,5-trifluorophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile (CID 165097355) is 4-[6-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-6-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-phenyl-6-(3,4,5-trifluorophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile.
What is the SMILES notation for 4-[6-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-6-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-phenyl-6-(3,4,5-trifluorophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?
The canonical SMILES for 4-[6-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-6-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-phenyl-6-(3,4,5-trifluorophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile is [C-]#[N+]c1ccc(-c2nc3cc(-c4c(F)c(F)c(F)c(F)c4F)c4c(-c5ccccc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.[C-]#[N+]c1ccc(-c2nc3cc(-c4cc(F)c(F)c(F)c4)c4c(-c5ccccc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.[C-]#[N+]c1ccc(-c2nc3cc([N+]#[C-])c4c(-c5ccccc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[6-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-6-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-phenyl-6-(3,4,5-trifluorophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?
The InChIKey is XSQTXEBZRGKPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H18F5N5.C41H20F3N5.C36H18N6/c1-48-25-17-15-24(16-18-25)39-40(23-13-11-21(20-47)12-14-23)51-41-29(50-39)19-27(32-33(42)35(44)37(46)36(45)34(32)43)31-30(41)26-9-5-6-10-28(26)49-38(31)22-7-3-2-4-8-22;1-46-28-17-15-26(16-18-28)39-40(25-13-11-23(22-45)12-14-25)49-41-34(48-39)21-30(27-19-31(42)37(44)32(43)20-27)36-35(41)29-9-5-6-10-33(29)47-38(36)24-7-3-2-4-8-24;1-38-26-18-16-25(17-19-26)34-35(24-14-12-22(21-37)13-15-24)42-36-30(41-34)20-29(39-2)32-31(36)27-10-6-7-11-28(27)40-33(32)23-8-4-3-5-9-23/h2-19H;2-21H;3-20H.
What are the key properties of 4-[6-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-6-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-phenyl-6-(3,4,5-trifluorophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?
4-[6-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-6-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-phenyl-6-(3,4,5-trifluorophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile has a molecular weight of 1849.84 g/mol, XLogP of 31.26, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-6-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-phenyl-6-(3,4,5-trifluorophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile is sourced from PubChem (CID 165097355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).