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

C86H48F6N10 — CID 165032039

IUPAC4-[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
SMILES[C-]#[N+]c1ccc(-c2nc3cc(C)c4c(-c5ccc(-c6cc(C)cc(C(F)(F)F)c6)cc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.[C-]#[N+]c1ccc(-c2nc3cc(C)c4c(-c5ccc(-c6cc(F)c(F)c(F)c6)cc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C44H26F3N5.C42H22F3N5/c1-25-20-32(23-33(21-25)44(45,46)47)28-12-14-29(15-13-28)40-38-26(2)22-37-43(39(38)35-6-4-5-7-36(35)50-40)52-42(30-10-8-27(24-48)9-11-30)41(51-37)31-16-18-34(49-3)19-17-31;1-23-19-35-42(50-41(27-9-7-24(22-46)8-10-27)40(49-35)28-15-17-30(47-2)18-16-28)37-31-5-3-4-6-34(31)48-39(36(23)37)26-13-11-25(12-14-26)29-20-32(43)38(45)33(44)21-29/h4-23H,1-2H3;3-21H,1H3
InChIKeyMUTSMRUZBWLDBI-UHFFFAOYSA-N
MW1335.39 g/mol
LogP23.20
Rot. Bonds8

About 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

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 (PubChem CID 165032039) has the molecular formula C86H48F6N10 and a molecular weight of 1335.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID165032039
Molecular FormulaC86H48F6N10
Molecular Weight1335.39 g/mol
Exact Mass1334.40
IUPAC Name4-[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
SMILES[C-]#[N+]c1ccc(-c2nc3cc(C)c4c(-c5ccc(-c6cc(C)cc(C(F)(F)F)c6)cc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.[C-]#[N+]c1ccc(-c2nc3cc(C)c4c(-c5ccc(-c6cc(F)c(F)c(F)c6)cc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C44H26F3N5.C42H22F3N5/c1-25-20-32(23-33(21-25)44(45,46)47)28-12-14-29(15-13-28)40-38-26(2)22-37-43(39(38)35-6-4-5-7-36(35)50-40)52-42(30-10-8-27(24-48)9-11-30)41(51-37)31-16-18-34(49-3)19-17-31;1-23-19-35-42(50-41(27-9-7-24(22-46)8-10-27)40(49-35)28-15-17-30(47-2)18-16-28)37-31-5-3-4-6-34(31)48-39(36(23)37)26-13-11-25(12-14-26)29-20-32(43)38(45)33(44)21-29/h4-23H,1-2H3;3-21H,1H3
InChIKeyMUTSMRUZBWLDBI-UHFFFAOYSA-N
XLogP23.20
TPSA133.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001335.39
LogP ≤ 523.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[5-isocyano-3-(4-isocyanophenyl)-7-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164998926
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
4-[2-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-6-methylpyrazino[2,3-k]phenanthridin-7-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile
CID 165033046
4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-2-yl]benzonitrile
CID 167063890
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-[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)-6-methyl-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 165016760
2,3-bis(4-isocyanophenyl)-5-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile
CID 164767970
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
5-[2,3,5-tris(4-isocyanophenyl)pyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile
CID 164767960
4-[2-(4-cyanophenyl)-7-[3-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-3-yl]benzonitrile
CID 167063988
4-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767885

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc(-c2nc3cc(C)c4c(-c5ccc(-c6cc(C)cc(C(F)(F)F)c6)cc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.[C-]#[N+]c1ccc(-c2nc3cc(C)c4c(-c5ccc(-c6cc(F)c(F)c(F)c6)cc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is MUTSMRUZBWLDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26F3N5.C42H22F3N5/c1-25-20-32(23-33(21-25)44(45,46)47)28-12-14-29(15-13-28)40-38-26(2)22-37-43(39(38)35-6-4-5-7-36(35)50-40)52-42(30-10-8-27(24-48)9-11-30)41(51-37)31-16-18-34(49-3)19-17-31;1-23-19-35-42(50-41(27-9-7-24(22-46)8-10-27)40(49-35)28-15-17-30(47-2)18-16-28)37-31-5-3-4-6-34(31)48-39(36(23)37)26-13-11-25(12-14-26)29-20-32(43)38(45)33(44)21-29/h4-23H,1-2H3;3-21H,1H3.
What are the key properties of 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?
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 has a molecular weight of 1335.39 g/mol, XLogP of 23.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165032039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).