4-[3-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;7-(4-isocyanophenyl)-2,3-diphenylpyrazino[2,3-k]phenanthridine;7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine

C113H60F9N11 — CID 164992936

IUPAC4-[3-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;7-(4-isocyanophenyl)-2,3-diphenylpyrazino[2,3-k]phenanthridine;7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine
SMILESFc1c(F)c(F)c(-c2ccc(-c3nc4ccccc4c4c3ccc3nc(-c5ccccc5)c(-c5ccccc5)nc34)cc2)c(F)c1F.N#Cc1c(F)c(F)c(-c2cccc(-c3nc4ccccc4c4c3ccc3nc(-c5ccccc5)c(-c5ccccc5)nc34)c2)c(F)c1F.[C-]#[N+]c1ccc(-c2nc3ccccc3c3c2ccc2nc(-c4ccccc4)c(-c4ccccc4)nc23)cc1
InChIInChI=1S/C40H20F4N4.C39H20F5N3.C34H20N4/c41-33-28(21-45)34(42)36(44)31(35(33)43)24-14-9-15-25(20-24)37-27-18-19-30-40(32(27)26-16-7-8-17-29(26)46-37)48-39(23-12-5-2-6-13-23)38(47-30)22-10-3-1-4-11-22;40-31-29(32(41)34(43)35(44)33(31)42)21-15-17-24(18-16-21)36-26-19-20-28-39(30(26)25-13-7-8-14-27(25)45-36)47-38(23-11-5-2-6-12-23)37(46-28)22-9-3-1-4-10-22;1-35-25-18-16-24(17-19-25)31-27-20-21-29-34(30(27)26-14-8-9-15-28(26)36-31)38-33(23-12-6-3-7-13-23)32(37-29)22-10-4-2-5-11-22/h1-20H;1-20H;2-21H
InChIKeyHCWQMRDJLQGBJM-UHFFFAOYSA-N
MW1742.78 g/mol
LogP30.00
Rot. Bonds11

About 4-[3-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;7-(4-isocyanophenyl)-2,3-diphenylpyrazino[2,3-k]phenanthridine;7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine

4-[3-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;7-(4-isocyanophenyl)-2,3-diphenylpyrazino[2,3-k]phenanthridine;7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine (PubChem CID 164992936) has the molecular formula C113H60F9N11 and a molecular weight of 1742.78 g/mol. Its IUPAC name is 4-[3-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;7-(4-isocyanophenyl)-2,3-diphenylpyrazino[2,3-k]phenanthridine;7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine.

Molecular Properties

Compound Name4-[3-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;7-(4-isocyanophenyl)-2,3-diphenylpyrazino[2,3-k]phenanthridine;7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine
PubChem CID164992936
Molecular FormulaC113H60F9N11
Molecular Weight1742.78 g/mol
Exact Mass1741.49
IUPAC Name4-[3-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;7-(4-isocyanophenyl)-2,3-diphenylpyrazino[2,3-k]phenanthridine;7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine
SMILESFc1c(F)c(F)c(-c2ccc(-c3nc4ccccc4c4c3ccc3nc(-c5ccccc5)c(-c5ccccc5)nc34)cc2)c(F)c1F.N#Cc1c(F)c(F)c(-c2cccc(-c3nc4ccccc4c4c3ccc3nc(-c5ccccc5)c(-c5ccccc5)nc34)c2)c(F)c1F.[C-]#[N+]c1ccc(-c2nc3ccccc3c3c2ccc2nc(-c4ccccc4)c(-c4ccccc4)nc23)cc1
InChIInChI=1S/C40H20F4N4.C39H20F5N3.C34H20N4/c41-33-28(21-45)34(42)36(44)31(35(33)43)24-14-9-15-25(20-24)37-27-18-19-30-40(32(27)26-16-7-8-17-29(26)46-37)48-39(23-12-5-2-6-13-23)38(47-30)22-10-3-1-4-11-22;40-31-29(32(41)34(43)35(44)33(31)42)21-15-17-24(18-16-21)36-26-19-20-28-39(30(26)25-13-7-8-14-27(25)45-36)47-38(23-11-5-2-6-12-23)37(46-28)22-9-3-1-4-10-22;1-35-25-18-16-24(17-19-25)31-27-20-21-29-34(30(27)26-14-8-9-15-28(26)36-31)38-33(23-12-6-3-7-13-23)32(37-29)22-10-4-2-5-11-22/h1-20H;1-20H;2-21H
InChIKeyHCWQMRDJLQGBJM-UHFFFAOYSA-N
XLogP30.00
TPSA144.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001742.78
LogP ≤ 530.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[3-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;7-(4-isocyanophenyl)-2,3-diphenylpyrazino[2,3-k]phenanthridine;7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine with MolForge

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Related Compounds

4-[2-(4-cyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile
CID 167064277
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
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-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767885
7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine-6-carbonitrile
CID 167064086
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-cyanophenyl)-5-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile
CID 167064099
4-[2-(4-cyanophenyl)-7-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile
CID 167063988
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
2,4,6-trifluoro-5-[4-[4-([1,2,5]oxadiazolo[3,4-k]phenanthridin-6-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 165382776
4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767765
6-methyl-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine
CID 165002252

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;7-(4-isocyanophenyl)-2,3-diphenylpyrazino[2,3-k]phenanthridine;7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine?
The IUPAC name of 4-[3-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;7-(4-isocyanophenyl)-2,3-diphenylpyrazino[2,3-k]phenanthridine;7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine (CID 164992936) is 4-[3-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;7-(4-isocyanophenyl)-2,3-diphenylpyrazino[2,3-k]phenanthridine;7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine.
What is the SMILES notation for 4-[3-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;7-(4-isocyanophenyl)-2,3-diphenylpyrazino[2,3-k]phenanthridine;7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine?
The canonical SMILES for 4-[3-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;7-(4-isocyanophenyl)-2,3-diphenylpyrazino[2,3-k]phenanthridine;7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine is Fc1c(F)c(F)c(-c2ccc(-c3nc4ccccc4c4c3ccc3nc(-c5ccccc5)c(-c5ccccc5)nc34)cc2)c(F)c1F.N#Cc1c(F)c(F)c(-c2cccc(-c3nc4ccccc4c4c3ccc3nc(-c5ccccc5)c(-c5ccccc5)nc34)c2)c(F)c1F.[C-]#[N+]c1ccc(-c2nc3ccccc3c3c2ccc2nc(-c4ccccc4)c(-c4ccccc4)nc23)cc1.
What is the InChIKey of 4-[3-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;7-(4-isocyanophenyl)-2,3-diphenylpyrazino[2,3-k]phenanthridine;7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine?
The InChIKey is HCWQMRDJLQGBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20F4N4.C39H20F5N3.C34H20N4/c41-33-28(21-45)34(42)36(44)31(35(33)43)24-14-9-15-25(20-24)37-27-18-19-30-40(32(27)26-16-7-8-17-29(26)46-37)48-39(23-12-5-2-6-13-23)38(47-30)22-10-3-1-4-11-22;40-31-29(32(41)34(43)35(44)33(31)42)21-15-17-24(18-16-21)36-26-19-20-28-39(30(26)25-13-7-8-14-27(25)45-36)47-38(23-11-5-2-6-12-23)37(46-28)22-9-3-1-4-10-22;1-35-25-18-16-24(17-19-25)31-27-20-21-29-34(30(27)26-14-8-9-15-28(26)36-31)38-33(23-12-6-3-7-13-23)32(37-29)22-10-4-2-5-11-22/h1-20H;1-20H;2-21H.
What are the key properties of 4-[3-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;7-(4-isocyanophenyl)-2,3-diphenylpyrazino[2,3-k]phenanthridine;7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine?
4-[3-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;7-(4-isocyanophenyl)-2,3-diphenylpyrazino[2,3-k]phenanthridine;7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine has a molecular weight of 1742.78 g/mol, XLogP of 30.00, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-diphenylpyrazino[2,3-k]phenanthridin-7-yl)phenyl]-2,3,5,6-tetrafluorobenzonitrile;7-(4-isocyanophenyl)-2,3-diphenylpyrazino[2,3-k]phenanthridine;7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3-diphenylpyrazino[2,3-k]phenanthridine is sourced from PubChem (CID 164992936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).