2,3-bis(4-isocyanophenyl)-5-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-11-phenylpyrazino[2,3-i]phenanthridine;3-[4-[2,3-bis(4-isocyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-5-isocyanobenzonitrile;2,3-bis(4-isocyanophenyl)-11-phenyl-5-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]pyrazino[2,3-i]phenanthridine

C146H75F7N18 — CID 165026444

IUPAC2,3-bis(4-isocyanophenyl)-5-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-11-phenylpyrazino[2,3-i]phenanthridine;3-[4-[2,3-bis(4-isocyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-5-isocyanobenzonitrile;2,3-bis(4-isocyanophenyl)-11-phenyl-5-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]pyrazino[2,3-i]phenanthridine
SMILES[C-]#[N+]c1ccc(-c2nc3cc(-c4ccccc4)c4c5ccccc5nc(-c5ccc(-c6c(F)c(F)c([N+]#[C-])c(F)c6F)cc5)c4c3nc2-c2ccc([N+]#[C-])cc2)cc1.[C-]#[N+]c1ccc(-c2nc3cc(-c4ccccc4)c4c5ccccc5nc(-c5ccc(-c6cc(C#N)cc([N+]#[C-])c6)cc5)c4c3nc2-c2ccc([N+]#[C-])cc2)cc1.[C-]#[N+]c1ccc(-c2nc3cc(-c4ccccc4)c4c5ccccc5nc(-c5ccc(-c6cc(C)cc(C(F)(F)F)c6)cc5)c4c3nc2-c2ccc([N+]#[C-])cc2)cc1
InChIInChI=1S/C49H28F3N5.C49H25N7.C48H22F4N6/c1-29-25-35(27-36(26-29)49(50,51)52)30-13-15-32(16-14-30)45-44-43(39-11-7-8-12-41(39)55-45)40(31-9-5-4-6-10-31)28-42-48(44)57-47(34-19-23-38(54-3)24-20-34)46(56-42)33-17-21-37(53-2)22-18-33;1-51-37-21-17-34(18-22-37)47-48(35-19-23-38(52-2)24-20-35)56-49-43(55-47)28-41(32-9-5-4-6-10-32)44-40-11-7-8-12-42(40)54-46(45(44)49)33-15-13-31(14-16-33)36-25-30(29-50)26-39(27-36)53-3;1-53-31-21-17-29(18-22-31)45-46(30-19-23-32(54-2)24-20-30)58-47-36(57-45)25-34(26-9-5-4-6-10-26)38-33-11-7-8-12-35(33)56-44(39(38)47)28-15-13-27(14-16-28)37-40(49)42(51)48(55-3)43(52)41(37)50/h4-28H,1H3;4-28H;4-25H
InChIKeyLYORFWBVMRFHMC-UHFFFAOYSA-N
MW2214.32 g/mol
LogP41.16
Rot. Bonds15

About 2,3-bis(4-isocyanophenyl)-5-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-11-phenylpyrazino[2,3-i]phenanthridine;3-[4-[2,3-bis(4-isocyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-5-isocyanobenzonitrile;2,3-bis(4-isocyanophenyl)-11-phenyl-5-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]pyrazino[2,3-i]phenanthridine

2,3-bis(4-isocyanophenyl)-5-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-11-phenylpyrazino[2,3-i]phenanthridine;3-[4-[2,3-bis(4-isocyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-5-isocyanobenzonitrile;2,3-bis(4-isocyanophenyl)-11-phenyl-5-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]pyrazino[2,3-i]phenanthridine (PubChem CID 165026444) has the molecular formula C146H75F7N18 and a molecular weight of 2214.32 g/mol. Its IUPAC name is 2,3-bis(4-isocyanophenyl)-5-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-11-phenylpyrazino[2,3-i]phenanthridine;3-[4-[2,3-bis(4-isocyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-5-isocyanobenzonitrile;2,3-bis(4-isocyanophenyl)-11-phenyl-5-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]pyrazino[2,3-i]phenanthridine.

Molecular Properties

Compound Name2,3-bis(4-isocyanophenyl)-5-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-11-phenylpyrazino[2,3-i]phenanthridine;3-[4-[2,3-bis(4-isocyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-5-isocyanobenzonitrile;2,3-bis(4-isocyanophenyl)-11-phenyl-5-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]pyrazino[2,3-i]phenanthridine
PubChem CID165026444
Molecular FormulaC146H75F7N18
Molecular Weight2214.32 g/mol
Exact Mass2212.63
IUPAC Name2,3-bis(4-isocyanophenyl)-5-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-11-phenylpyrazino[2,3-i]phenanthridine;3-[4-[2,3-bis(4-isocyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-5-isocyanobenzonitrile;2,3-bis(4-isocyanophenyl)-11-phenyl-5-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]pyrazino[2,3-i]phenanthridine
SMILES[C-]#[N+]c1ccc(-c2nc3cc(-c4ccccc4)c4c5ccccc5nc(-c5ccc(-c6c(F)c(F)c([N+]#[C-])c(F)c6F)cc5)c4c3nc2-c2ccc([N+]#[C-])cc2)cc1.[C-]#[N+]c1ccc(-c2nc3cc(-c4ccccc4)c4c5ccccc5nc(-c5ccc(-c6cc(C#N)cc([N+]#[C-])c6)cc5)c4c3nc2-c2ccc([N+]#[C-])cc2)cc1.[C-]#[N+]c1ccc(-c2nc3cc(-c4ccccc4)c4c5ccccc5nc(-c5ccc(-c6cc(C)cc(C(F)(F)F)c6)cc5)c4c3nc2-c2ccc([N+]#[C-])cc2)cc1
InChIInChI=1S/C49H28F3N5.C49H25N7.C48H22F4N6/c1-29-25-35(27-36(26-29)49(50,51)52)30-13-15-32(16-14-30)45-44-43(39-11-7-8-12-41(39)55-45)40(31-9-5-4-6-10-31)28-42-48(44)57-47(34-19-23-38(54-3)24-20-34)46(56-42)33-17-21-37(53-2)22-18-33;1-51-37-21-17-34(18-22-37)47-48(35-19-23-38(52-2)24-20-35)56-49-43(55-47)28-41(32-9-5-4-6-10-32)44-40-11-7-8-12-42(40)54-46(45(44)49)33-15-13-31(14-16-33)36-25-30(29-50)26-39(27-36)53-3;1-53-31-21-17-29(18-22-31)45-46(30-19-23-32(54-2)24-20-30)58-47-36(57-45)25-34(26-9-5-4-6-10-26)38-33-11-7-8-12-35(33)56-44(39(38)47)28-15-13-27(14-16-28)37-40(49)42(51)48(55-3)43(52)41(37)50/h4-28H,1H3;4-28H;4-25H
InChIKeyLYORFWBVMRFHMC-UHFFFAOYSA-N
XLogP41.16
TPSA174.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms171
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002214.32
LogP ≤ 541.16
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,3-bis(4-isocyanophenyl)-5-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-11-phenylpyrazino[2,3-i]phenanthridine;3-[4-[2,3-bis(4-isocyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-5-isocyanobenzonitrile;2,3-bis(4-isocyanophenyl)-11-phenyl-5-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]pyrazino[2,3-i]phenanthridine with MolForge

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Related Compounds

5-[5-[4-(3-cyano-5-isocyanophenyl)phenyl]-2,3-diphenylpyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile
CID 164767934
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-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-2-yl]benzonitrile
CID 167063890
5-[2,3,5-tris(4-isocyanophenyl)pyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile
CID 164767960
4-[5-isocyano-3-(4-isocyanophenyl)-7-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164998926
5-[2-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-2,3,11-triphenylpyrazino[2,3-i]phenanthridine;5-[2-(2,3,4,5,6-pentafluorophenyl)phenyl]-2,3,11-triphenylpyrazino[2,3-i]phenanthridine;2-(2,3,11-triphenylpyrazino[2,3-i]phenanthridin-5-yl)benzonitrile;2,3,11-triphenyl-5-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine
CID 165029756
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-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
4-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767885
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-[3-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]benzene-1,3-dicarbonitrile
CID 167063910
4-[2-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-6-methylpyrazino[2,3-k]phenanthridin-7-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile
CID 165033046

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-isocyanophenyl)-5-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-11-phenylpyrazino[2,3-i]phenanthridine;3-[4-[2,3-bis(4-isocyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-5-isocyanobenzonitrile;2,3-bis(4-isocyanophenyl)-11-phenyl-5-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]pyrazino[2,3-i]phenanthridine?
The IUPAC name of 2,3-bis(4-isocyanophenyl)-5-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-11-phenylpyrazino[2,3-i]phenanthridine;3-[4-[2,3-bis(4-isocyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-5-isocyanobenzonitrile;2,3-bis(4-isocyanophenyl)-11-phenyl-5-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]pyrazino[2,3-i]phenanthridine (CID 165026444) is 2,3-bis(4-isocyanophenyl)-5-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-11-phenylpyrazino[2,3-i]phenanthridine;3-[4-[2,3-bis(4-isocyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-5-isocyanobenzonitrile;2,3-bis(4-isocyanophenyl)-11-phenyl-5-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]pyrazino[2,3-i]phenanthridine.
What is the SMILES notation for 2,3-bis(4-isocyanophenyl)-5-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-11-phenylpyrazino[2,3-i]phenanthridine;3-[4-[2,3-bis(4-isocyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-5-isocyanobenzonitrile;2,3-bis(4-isocyanophenyl)-11-phenyl-5-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]pyrazino[2,3-i]phenanthridine?
The canonical SMILES for 2,3-bis(4-isocyanophenyl)-5-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-11-phenylpyrazino[2,3-i]phenanthridine;3-[4-[2,3-bis(4-isocyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-5-isocyanobenzonitrile;2,3-bis(4-isocyanophenyl)-11-phenyl-5-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]pyrazino[2,3-i]phenanthridine is [C-]#[N+]c1ccc(-c2nc3cc(-c4ccccc4)c4c5ccccc5nc(-c5ccc(-c6c(F)c(F)c([N+]#[C-])c(F)c6F)cc5)c4c3nc2-c2ccc([N+]#[C-])cc2)cc1.[C-]#[N+]c1ccc(-c2nc3cc(-c4ccccc4)c4c5ccccc5nc(-c5ccc(-c6cc(C#N)cc([N+]#[C-])c6)cc5)c4c3nc2-c2ccc([N+]#[C-])cc2)cc1.[C-]#[N+]c1ccc(-c2nc3cc(-c4ccccc4)c4c5ccccc5nc(-c5ccc(-c6cc(C)cc(C(F)(F)F)c6)cc5)c4c3nc2-c2ccc([N+]#[C-])cc2)cc1.
What is the InChIKey of 2,3-bis(4-isocyanophenyl)-5-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-11-phenylpyrazino[2,3-i]phenanthridine;3-[4-[2,3-bis(4-isocyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-5-isocyanobenzonitrile;2,3-bis(4-isocyanophenyl)-11-phenyl-5-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]pyrazino[2,3-i]phenanthridine?
The InChIKey is LYORFWBVMRFHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28F3N5.C49H25N7.C48H22F4N6/c1-29-25-35(27-36(26-29)49(50,51)52)30-13-15-32(16-14-30)45-44-43(39-11-7-8-12-41(39)55-45)40(31-9-5-4-6-10-31)28-42-48(44)57-47(34-19-23-38(54-3)24-20-34)46(56-42)33-17-21-37(53-2)22-18-33;1-51-37-21-17-34(18-22-37)47-48(35-19-23-38(52-2)24-20-35)56-49-43(55-47)28-41(32-9-5-4-6-10-32)44-40-11-7-8-12-42(40)54-46(45(44)49)33-15-13-31(14-16-33)36-25-30(29-50)26-39(27-36)53-3;1-53-31-21-17-29(18-22-31)45-46(30-19-23-32(54-2)24-20-30)58-47-36(57-45)25-34(26-9-5-4-6-10-26)38-33-11-7-8-12-35(33)56-44(39(38)47)28-15-13-27(14-16-28)37-40(49)42(51)48(55-3)43(52)41(37)50/h4-28H,1H3;4-28H;4-25H.
What are the key properties of 2,3-bis(4-isocyanophenyl)-5-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-11-phenylpyrazino[2,3-i]phenanthridine;3-[4-[2,3-bis(4-isocyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-5-isocyanobenzonitrile;2,3-bis(4-isocyanophenyl)-11-phenyl-5-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]pyrazino[2,3-i]phenanthridine?
2,3-bis(4-isocyanophenyl)-5-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-11-phenylpyrazino[2,3-i]phenanthridine;3-[4-[2,3-bis(4-isocyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-5-isocyanobenzonitrile;2,3-bis(4-isocyanophenyl)-11-phenyl-5-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]pyrazino[2,3-i]phenanthridine has a molecular weight of 2214.32 g/mol, XLogP of 41.16, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-isocyanophenyl)-5-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-11-phenylpyrazino[2,3-i]phenanthridine;3-[4-[2,3-bis(4-isocyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]-5-isocyanobenzonitrile;2,3-bis(4-isocyanophenyl)-11-phenyl-5-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]pyrazino[2,3-i]phenanthridine is sourced from PubChem (CID 165026444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).