5-(2-benzo[a]anthracen-4-ylpyrimidin-5-yl)-10-phenylpyrazino[2,3-g]quinoxaline

C38H22N6 — CID 88868892

IUPAC5-(2-benzo[a]anthracen-4-ylpyrimidin-5-yl)-10-phenylpyrazino[2,3-g]quinoxaline
SMILESc1ccc(-c2c3nccnc3c(-c3cnc(-c4cccc5c4ccc4cc6ccccc6cc45)nc3)c3nccnc23)cc1
InChIInChI=1S/C38H22N6/c1-2-7-23(8-3-1)32-34-36(41-17-15-39-34)33(37-35(32)40-16-18-42-37)27-21-43-38(44-22-27)30-12-6-11-28-29(30)14-13-26-19-24-9-4-5-10-25(24)20-31(26)28/h1-22H
InChIKeyNFVZSXHNHNWZNN-UHFFFAOYSA-N
MW562.64 g/mol
LogP8.82
Rot. Bonds3

About 5-(2-benzo[a]anthracen-4-ylpyrimidin-5-yl)-10-phenylpyrazino[2,3-g]quinoxaline

5-(2-benzo[a]anthracen-4-ylpyrimidin-5-yl)-10-phenylpyrazino[2,3-g]quinoxaline (PubChem CID 88868892) has the molecular formula C38H22N6 and a molecular weight of 562.64 g/mol. Its IUPAC name is 5-(2-benzo[a]anthracen-4-ylpyrimidin-5-yl)-10-phenylpyrazino[2,3-g]quinoxaline.

Molecular Properties

Compound Name5-(2-benzo[a]anthracen-4-ylpyrimidin-5-yl)-10-phenylpyrazino[2,3-g]quinoxaline
PubChem CID88868892
Molecular FormulaC38H22N6
Molecular Weight562.64 g/mol
Exact Mass562.19
IUPAC Name5-(2-benzo[a]anthracen-4-ylpyrimidin-5-yl)-10-phenylpyrazino[2,3-g]quinoxaline
SMILESc1ccc(-c2c3nccnc3c(-c3cnc(-c4cccc5c4ccc4cc6ccccc6cc45)nc3)c3nccnc23)cc1
InChIInChI=1S/C38H22N6/c1-2-7-23(8-3-1)32-34-36(41-17-15-39-34)33(37-35(32)40-16-18-42-37)27-21-43-38(44-22-27)30-12-6-11-28-29(30)14-13-26-19-24-9-4-5-10-25(24)20-31(26)28/h1-22H
InChIKeyNFVZSXHNHNWZNN-UHFFFAOYSA-N
XLogP8.82
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 59412708
2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-5-pyridin-3-ylpyrimidine
CID 88897371
2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine
CID 88869029
5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine
CID 88869052
2-benzo[a]anthracen-4-yl-4-phenyl-6-(3-phenyl-10-pyrimidin-2-ylanthracen-9-yl)-1,3,5-triazine
CID 88869032
4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
CID 59412541
4,11-bis(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 123941772
2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-4,6-dipyridin-3-ylpyrimidine
CID 88897364
4-[10-[3-(3,4,5-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene
CID 123540167
4-phenanthren-9-ylbenzo[a]anthracene
CID 59412790
19,30-diphenylheptacyclo[16.12.0.03,16.04,13.06,11.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
CID 22900026
2-pyren-1-yl-5-(10-pyrimidin-2-ylanthracen-9-yl)pyrimidine
CID 88868937

Frequently Asked Questions

What is the IUPAC name of 5-(2-benzo[a]anthracen-4-ylpyrimidin-5-yl)-10-phenylpyrazino[2,3-g]quinoxaline?
The IUPAC name of 5-(2-benzo[a]anthracen-4-ylpyrimidin-5-yl)-10-phenylpyrazino[2,3-g]quinoxaline (CID 88868892) is 5-(2-benzo[a]anthracen-4-ylpyrimidin-5-yl)-10-phenylpyrazino[2,3-g]quinoxaline.
What is the SMILES notation for 5-(2-benzo[a]anthracen-4-ylpyrimidin-5-yl)-10-phenylpyrazino[2,3-g]quinoxaline?
The canonical SMILES for 5-(2-benzo[a]anthracen-4-ylpyrimidin-5-yl)-10-phenylpyrazino[2,3-g]quinoxaline is c1ccc(-c2c3nccnc3c(-c3cnc(-c4cccc5c4ccc4cc6ccccc6cc45)nc3)c3nccnc23)cc1.
What is the InChIKey of 5-(2-benzo[a]anthracen-4-ylpyrimidin-5-yl)-10-phenylpyrazino[2,3-g]quinoxaline?
The InChIKey is NFVZSXHNHNWZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N6/c1-2-7-23(8-3-1)32-34-36(41-17-15-39-34)33(37-35(32)40-16-18-42-37)27-21-43-38(44-22-27)30-12-6-11-28-29(30)14-13-26-19-24-9-4-5-10-25(24)20-31(26)28/h1-22H.
What are the key properties of 5-(2-benzo[a]anthracen-4-ylpyrimidin-5-yl)-10-phenylpyrazino[2,3-g]quinoxaline?
5-(2-benzo[a]anthracen-4-ylpyrimidin-5-yl)-10-phenylpyrazino[2,3-g]quinoxaline has a molecular weight of 562.64 g/mol, XLogP of 8.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzo[a]anthracen-4-ylpyrimidin-5-yl)-10-phenylpyrazino[2,3-g]quinoxaline is sourced from PubChem (CID 88868892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).