3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile

C34H14N8 — CID 166038644

IUPAC3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2c(-c3cc(C#N)cc([N+]#[C-])c3)c3nc4ccccc4nc3c3nc4ccccc4nc23)c1
InChIInChI=1S/C34H14N8/c1-37-23-13-19(17-35)11-21(15-23)29-30(22-12-20(18-36)14-24(16-22)38-2)32-34(42-28-10-6-4-8-26(28)40-32)33-31(29)39-25-7-3-5-9-27(25)41-33/h3-16H
InChIKeyQODKVEJDSYAQOY-UHFFFAOYSA-N
MW534.54 g/mol
LogP8.06
Rot. Bonds2

About 3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile

3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile (PubChem CID 166038644) has the molecular formula C34H14N8 and a molecular weight of 534.54 g/mol. Its IUPAC name is 3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile
PubChem CID166038644
Molecular FormulaC34H14N8
Molecular Weight534.54 g/mol
Exact Mass534.13
IUPAC Name3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2c(-c3cc(C#N)cc([N+]#[C-])c3)c3nc4ccccc4nc3c3nc4ccccc4nc23)c1
InChIInChI=1S/C34H14N8/c1-37-23-13-19(17-35)11-21(15-23)29-30(22-12-20(18-36)14-24(16-22)38-2)32-34(42-28-10-6-4-8-26(28)40-32)33-31(29)39-25-7-3-5-9-27(25)41-33/h3-16H
InChIKeyQODKVEJDSYAQOY-UHFFFAOYSA-N
XLogP8.06
TPSA107.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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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
3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile
CID 169061454
3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile
CID 169061499
5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 176589195
5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile
CID 169061473
4-[5-(3,5-diisocyanophenyl)-3-(4-isocyanophenyl)-7-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
CID 164767823
5-[2,3,5-tris(4-isocyanophenyl)pyrazino[2,3-i]phenanthridin-11-yl]benzene-1,3-dicarbonitrile
CID 164767960
5-[4-[10-[10-[4-(5-isocyano-3-pyridinyl)phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile
CID 140768976
5-[6-[10-[6-(5-isocyano-3-pyridinyl)-2-pyridinyl]anthracen-9-yl]-2-pyridinyl]pyridine-3-carbonitrile
CID 140769287
3-[15-(3-isocyano-5-phenylphenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-5-phenylbenzonitrile
CID 156680891
5-[9-[2-[2-[3,6-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-(3-isocyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 153432173
9-[4-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl]carbazole;3-[3,6-di(carbazol-9-yl)-2-phenylphenyl]-5-isocyanobenzonitrile;4-[2,3,4,5-tetra(carbazol-9-yl)-6-(4-isocyanophenyl)phenyl]benzonitrile
CID 158396242

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile?
The IUPAC name of 3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile (CID 166038644) is 3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile.
What is the SMILES notation for 3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile?
The canonical SMILES for 3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2c(-c3cc(C#N)cc([N+]#[C-])c3)c3nc4ccccc4nc3c3nc4ccccc4nc23)c1.
What is the InChIKey of 3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile?
The InChIKey is QODKVEJDSYAQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H14N8/c1-37-23-13-19(17-35)11-21(15-23)29-30(22-12-20(18-36)14-24(16-22)38-2)32-34(42-28-10-6-4-8-26(28)40-32)33-31(29)39-25-7-3-5-9-27(25)41-33/h3-16H.
What are the key properties of 3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile?
3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile has a molecular weight of 534.54 g/mol, XLogP of 8.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile is sourced from PubChem (CID 166038644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).