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

C43H21N7 — CID 164767823

IUPAC4-[5-(3,5-diisocyanophenyl)-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2nc3c(-c4cc([N+]#[C-])cc([N+]#[C-])c4)cc4c(-c5ccccc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C43H21N7/c1-45-31-19-17-29(18-20-31)40-41(28-15-13-26(25-44)14-16-28)50-43-38-34-11-7-8-12-37(34)48-39(27-9-5-4-6-10-27)36(38)24-35(42(43)49-40)30-21-32(46-2)23-33(22-30)47-3/h4-24H
InChIKeyXTQHQBDWUJLGGI-UHFFFAOYSA-N
MW635.69 g/mol
LogP11.52
Rot. Bonds4

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

4-[5-(3,5-diisocyanophenyl)-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile (PubChem CID 164767823) has the molecular formula C43H21N7 and a molecular weight of 635.69 g/mol. Its IUPAC name is 4-[5-(3,5-diisocyanophenyl)-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(3,5-diisocyanophenyl)-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
PubChem CID164767823
Molecular FormulaC43H21N7
Molecular Weight635.69 g/mol
Exact Mass635.19
IUPAC Name4-[5-(3,5-diisocyanophenyl)-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2nc3c(-c4cc([N+]#[C-])cc([N+]#[C-])c4)cc4c(-c5ccccc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C43H21N7/c1-45-31-19-17-29(18-20-31)40-41(28-15-13-26(25-44)14-16-28)50-43-38-34-11-7-8-12-37(34)48-39(27-9-5-4-6-10-27)36(38)24-35(42(43)49-40)30-21-32(46-2)23-33(22-30)47-3/h4-24H
InChIKeyXTQHQBDWUJLGGI-UHFFFAOYSA-N
XLogP11.52
TPSA75.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.69
LogP ≤ 511.52
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-[3-(4-isocyanophenyl)-5-(2,3,4,5,6-pentafluorophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767885
4-[5-isocyano-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767765
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
5-[2,3,5-tris(4-isocyanophenyl)pyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile
CID 164767960
5-[5-[4-(3-cyano-5-isocyanophenyl)phenyl]-2,3-diphenylpyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile
CID 164767934
4-[7-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-(4-cyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-3-yl]benzonitrile
CID 167064009
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-[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-[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
8-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine
CID 123166105

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-diisocyanophenyl)-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?
The IUPAC name of 4-[5-(3,5-diisocyanophenyl)-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile (CID 164767823) is 4-[5-(3,5-diisocyanophenyl)-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-(3,5-diisocyanophenyl)-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?
The canonical SMILES for 4-[5-(3,5-diisocyanophenyl)-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile is [C-]#[N+]c1ccc(-c2nc3c(-c4cc([N+]#[C-])cc([N+]#[C-])c4)cc4c(-c5ccccc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[5-(3,5-diisocyanophenyl)-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?
The InChIKey is XTQHQBDWUJLGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H21N7/c1-45-31-19-17-29(18-20-31)40-41(28-15-13-26(25-44)14-16-28)50-43-38-34-11-7-8-12-37(34)48-39(27-9-5-4-6-10-27)36(38)24-35(42(43)49-40)30-21-32(46-2)23-33(22-30)47-3/h4-24H.
What are the key properties of 4-[5-(3,5-diisocyanophenyl)-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?
4-[5-(3,5-diisocyanophenyl)-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile has a molecular weight of 635.69 g/mol, XLogP of 11.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-diisocyanophenyl)-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile is sourced from PubChem (CID 164767823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).