4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile

C36H18N6 — CID 164767765

IUPAC4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2nc3c([N+]#[C-])cc4c(-c5ccccc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C36H18N6/c1-38-26-18-16-25(17-19-26)33-34(24-14-12-22(21-37)13-15-24)42-36-31-27-10-6-7-11-29(27)40-32(23-8-4-3-5-9-23)28(31)20-30(39-2)35(36)41-33/h3-20H
InChIKeyVIWZQZQTNBSKJH-UHFFFAOYSA-N
MW534.58 g/mol
LogP9.31
Rot. Bonds3

About 4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile

4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile (PubChem CID 164767765) has the molecular formula C36H18N6 and a molecular weight of 534.58 g/mol. Its IUPAC name is 4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
PubChem CID164767765
Molecular FormulaC36H18N6
Molecular Weight534.58 g/mol
Exact Mass534.16
IUPAC Name4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2nc3c([N+]#[C-])cc4c(-c5ccccc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C36H18N6/c1-38-26-18-16-25(17-19-26)33-34(24-14-12-22(21-37)13-15-24)42-36-31-27-10-6-7-11-29(27)40-32(23-8-4-3-5-9-23)28(31)20-30(39-2)35(36)41-33/h3-20H
InChIKeyVIWZQZQTNBSKJH-UHFFFAOYSA-N
XLogP9.31
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3,5-diisocyanophenyl)-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767823
4-[5-isocyano-3-(4-isocyanophenyl)-7-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164998926
4-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767885
4-(2,3,5-triphenylpyrazino[2,3-k]phenanthridin-7-yl)benzonitrile
CID 167064325
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-[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-[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
7-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyano-2,3-diphenylpyrazino[2,3-k]phenanthridine
CID 164767615
2,3-bis(4-cyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridine-5-carbonitrile
CID 167064179
7-(3-cyanophenyl)-2,3-diphenylpyrazino[2,3-k]phenanthridine-5-carbonitrile
CID 167064080

Frequently Asked Questions

What is the IUPAC name of 4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?
The IUPAC name of 4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile (CID 164767765) is 4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?
The canonical SMILES for 4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile is [C-]#[N+]c1ccc(-c2nc3c([N+]#[C-])cc4c(-c5ccccc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?
The InChIKey is VIWZQZQTNBSKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18N6/c1-38-26-18-16-25(17-19-26)33-34(24-14-12-22(21-37)13-15-24)42-36-31-27-10-6-7-11-29(27)40-32(23-8-4-3-5-9-23)28(31)20-30(39-2)35(36)41-33/h3-20H.
What are the key properties of 4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?
4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile has a molecular weight of 534.58 g/mol, XLogP of 9.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile is sourced from PubChem (CID 164767765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).