4-[3-(10-phenylanthracen-9-yl)phenyl]-2-pyridin-3-yl-6-(4-pyridin-2-ylphenyl)pyrimidine

C46H30N4 — CID 118314136

IUPAC4-[3-(10-phenylanthracen-9-yl)phenyl]-2-pyridin-3-yl-6-(4-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-c4cc(-c5ccc(-c6ccccn6)cc5)nc(-c5cccnc5)n4)c3)c3ccccc23)cc1
InChIInChI=1S/C46H30N4/c1-2-12-33(13-3-1)44-37-17-4-6-19-39(37)45(40-20-7-5-18-38(40)44)35-15-10-14-34(28-35)43-29-42(49-46(50-43)36-16-11-26-47-30-36)32-24-22-31(23-25-32)41-21-8-9-27-48-41/h1-30H
InChIKeyGUAXFJIYBMQHBS-UHFFFAOYSA-N
MW638.77 g/mol
LogP11.57
Rot. Bonds6

About 4-[3-(10-phenylanthracen-9-yl)phenyl]-2-pyridin-3-yl-6-(4-pyridin-2-ylphenyl)pyrimidine

4-[3-(10-phenylanthracen-9-yl)phenyl]-2-pyridin-3-yl-6-(4-pyridin-2-ylphenyl)pyrimidine (PubChem CID 118314136) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 4-[3-(10-phenylanthracen-9-yl)phenyl]-2-pyridin-3-yl-6-(4-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[3-(10-phenylanthracen-9-yl)phenyl]-2-pyridin-3-yl-6-(4-pyridin-2-ylphenyl)pyrimidine
PubChem CID118314136
Molecular FormulaC46H30N4
Molecular Weight638.77 g/mol
Exact Mass638.25
IUPAC Name4-[3-(10-phenylanthracen-9-yl)phenyl]-2-pyridin-3-yl-6-(4-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-c4cc(-c5ccc(-c6ccccn6)cc5)nc(-c5cccnc5)n4)c3)c3ccccc23)cc1
InChIInChI=1S/C46H30N4/c1-2-12-33(13-3-1)44-37-17-4-6-19-39(37)45(40-20-7-5-18-38(40)44)35-15-10-14-34(28-35)43-29-42(49-46(50-43)36-16-11-26-47-30-36)32-24-22-31(23-25-32)41-21-8-9-27-48-41/h1-30H
InChIKeyGUAXFJIYBMQHBS-UHFFFAOYSA-N
XLogP11.57
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 134194394
4-pyridin-2-yl-2-pyridin-3-yl-6-[3-[3-(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]phenyl]pyrimidine
CID 163783283
2-[4-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]pyridine
CID 58568854
4-phenyl-2-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-2-ylphenyl)pyrimidine
CID 118313935
2,4-bis(3-pyridin-2-ylphenyl)-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 122426506
2-methyl-4-phenyl-6-(4-phenylphenyl)pyrimidine;2-methyl-4-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine;2-methyl-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine;2-methyl-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 162225760
2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 135189619
2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine
CID 129084345
9-bromo-10-phenylanthracene;2-[3-(10-phenylanthracen-9-yl)phenyl]-4-pyridin-2-yl-6-(3-pyridin-3-ylphenyl)pyrimidine;[3-[4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]phenyl]boronic acid
CID 157192460
4-(2,6-diphenylpyrimidin-4-yl)-6-[4-[6-(2,6-diphenylpyrimidin-4-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-2-pyridin-3-ylpyrimidine
CID 167146178
4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-4-ylphenyl)pyrimidine
CID 118314097
2-(4-benzo[a]anthracen-7-ylphenyl)-4-[3-[4-[3-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130271306

Frequently Asked Questions

What is the IUPAC name of 4-[3-(10-phenylanthracen-9-yl)phenyl]-2-pyridin-3-yl-6-(4-pyridin-2-ylphenyl)pyrimidine?
The IUPAC name of 4-[3-(10-phenylanthracen-9-yl)phenyl]-2-pyridin-3-yl-6-(4-pyridin-2-ylphenyl)pyrimidine (CID 118314136) is 4-[3-(10-phenylanthracen-9-yl)phenyl]-2-pyridin-3-yl-6-(4-pyridin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[3-(10-phenylanthracen-9-yl)phenyl]-2-pyridin-3-yl-6-(4-pyridin-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-[3-(10-phenylanthracen-9-yl)phenyl]-2-pyridin-3-yl-6-(4-pyridin-2-ylphenyl)pyrimidine is c1ccc(-c2c3ccccc3c(-c3cccc(-c4cc(-c5ccc(-c6ccccn6)cc5)nc(-c5cccnc5)n4)c3)c3ccccc23)cc1.
What is the InChIKey of 4-[3-(10-phenylanthracen-9-yl)phenyl]-2-pyridin-3-yl-6-(4-pyridin-2-ylphenyl)pyrimidine?
The InChIKey is GUAXFJIYBMQHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/c1-2-12-33(13-3-1)44-37-17-4-6-19-39(37)45(40-20-7-5-18-38(40)44)35-15-10-14-34(28-35)43-29-42(49-46(50-43)36-16-11-26-47-30-36)32-24-22-31(23-25-32)41-21-8-9-27-48-41/h1-30H.
What are the key properties of 4-[3-(10-phenylanthracen-9-yl)phenyl]-2-pyridin-3-yl-6-(4-pyridin-2-ylphenyl)pyrimidine?
4-[3-(10-phenylanthracen-9-yl)phenyl]-2-pyridin-3-yl-6-(4-pyridin-2-ylphenyl)pyrimidine has a molecular weight of 638.77 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(10-phenylanthracen-9-yl)phenyl]-2-pyridin-3-yl-6-(4-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 118314136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).