2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-4,6-dipyridin-3-ylpyrimidine

C46H28N4 — CID 88897364

IUPAC2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-4,6-dipyridin-3-ylpyrimidine
SMILESc1cncc(-c2cc(-c3cccnc3)nc(-c3c4ccccc4c(-c4cccc5c4ccc4cc6ccccc6cc45)c4ccccc34)n2)c1
InChIInChI=1S/C46H28N4/c1-2-11-30-25-41-31(24-29(30)10-1)20-21-35-34(41)18-7-19-36(35)44-37-14-3-5-16-39(37)45(40-17-6-4-15-38(40)44)46-49-42(32-12-8-22-47-27-32)26-43(50-46)33-13-9-23-48-28-33/h1-28H
InChIKeyHNZUAGCHGGVRAF-UHFFFAOYSA-N
MW636.76 g/mol
LogP11.70
Rot. Bonds4

About 2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-4,6-dipyridin-3-ylpyrimidine

2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-4,6-dipyridin-3-ylpyrimidine (PubChem CID 88897364) has the molecular formula C46H28N4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-4,6-dipyridin-3-ylpyrimidine.

Molecular Properties

Compound Name2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-4,6-dipyridin-3-ylpyrimidine
PubChem CID88897364
Molecular FormulaC46H28N4
Molecular Weight636.76 g/mol
Exact Mass636.23
IUPAC Name2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-4,6-dipyridin-3-ylpyrimidine
SMILESc1cncc(-c2cc(-c3cccnc3)nc(-c3c4ccccc4c(-c4cccc5c4ccc4cc6ccccc6cc45)c4ccccc34)n2)c1
InChIInChI=1S/C46H28N4/c1-2-11-30-25-41-31(24-29(30)10-1)20-21-35-34(41)18-7-19-36(35)44-37-14-3-5-16-39(37)45(40-17-6-4-15-38(40)44)46-49-42(32-12-8-22-47-27-32)26-43(50-46)33-13-9-23-48-28-33/h1-28H
InChIKeyHNZUAGCHGGVRAF-UHFFFAOYSA-N
XLogP11.70
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-5-pyridin-3-ylpyrimidine
CID 88897371
4-(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 59412708
2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130265067
2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine
CID 88869029
4,11-bis(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 123941772
4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene
CID 59412777
7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412613
2-naphthalen-1-yl-4-(4-naphthalen-1-ylphenyl)-6-pyridin-3-ylpyrimidine
CID 155089111
3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]pyridine
CID 88551707
4-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)benzo[a]anthracene
CID 122368009
4-(10-bromoanthracen-9-yl)benzo[a]anthracene
CID 86676449
4-[10-[3-(3,4,5-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene
CID 123540167

Frequently Asked Questions

What is the IUPAC name of 2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-4,6-dipyridin-3-ylpyrimidine?
The IUPAC name of 2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-4,6-dipyridin-3-ylpyrimidine (CID 88897364) is 2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-4,6-dipyridin-3-ylpyrimidine.
What is the SMILES notation for 2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-4,6-dipyridin-3-ylpyrimidine?
The canonical SMILES for 2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-4,6-dipyridin-3-ylpyrimidine is c1cncc(-c2cc(-c3cccnc3)nc(-c3c4ccccc4c(-c4cccc5c4ccc4cc6ccccc6cc45)c4ccccc34)n2)c1.
What is the InChIKey of 2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-4,6-dipyridin-3-ylpyrimidine?
The InChIKey is HNZUAGCHGGVRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4/c1-2-11-30-25-41-31(24-29(30)10-1)20-21-35-34(41)18-7-19-36(35)44-37-14-3-5-16-39(37)45(40-17-6-4-15-38(40)44)46-49-42(32-12-8-22-47-27-32)26-43(50-46)33-13-9-23-48-28-33/h1-28H.
What are the key properties of 2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-4,6-dipyridin-3-ylpyrimidine?
2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-4,6-dipyridin-3-ylpyrimidine has a molecular weight of 636.76 g/mol, XLogP of 11.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-4,6-dipyridin-3-ylpyrimidine is sourced from PubChem (CID 88897364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).