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

C47H31N3 — CID 118314097

IUPAC4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c3)nc(-c3cccc(-c4ccncc4)c3)n2)cc1
InChIInChI=1S/C47H31N3/c1-3-13-33(14-4-1)43-31-44(50-47(49-43)38-20-11-17-35(29-38)32-25-27-48-28-26-32)36-18-12-19-37(30-36)46-41-23-9-7-21-39(41)45(34-15-5-2-6-16-34)40-22-8-10-24-42(40)46/h1-31H
InChIKeyBWJNQEKMDUNPJZ-UHFFFAOYSA-N
MW637.79 g/mol
LogP12.18
Rot. Bonds6

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

4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-4-ylphenyl)pyrimidine (PubChem CID 118314097) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-4-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-4-ylphenyl)pyrimidine
PubChem CID118314097
Molecular FormulaC47H31N3
Molecular Weight637.79 g/mol
Exact Mass637.25
IUPAC Name4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c3)nc(-c3cccc(-c4ccncc4)c3)n2)cc1
InChIInChI=1S/C47H31N3/c1-3-13-33(14-4-1)43-31-44(50-47(49-43)38-20-11-17-35(29-38)32-25-27-48-28-26-32)36-18-12-19-37(30-36)46-41-23-9-7-21-39(41)45(34-15-5-2-6-16-34)40-22-8-10-24-42(40)46/h1-31H
InChIKeyBWJNQEKMDUNPJZ-UHFFFAOYSA-N
XLogP12.18
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 118314002
2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 134194394
2,4-diphenyl-6-[4-[3-[6-phenyl-2-(3-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163452387
2-phenyl-4-[3-(10-phenylanthracen-9-yl)phenyl]-6-(2-pyridin-4-ylphenyl)pyrimidine
CID 118314131
2,4-diphenyl-6-[3-(4-pyridin-4-ylphenyl)phenyl]pyrimidine
CID 165168331
2,4-diphenyl-6-[4-[3-[2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163606051
2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 118314030
2,4-diphenyl-6-[3-[3-[6-phenyl-4-(3-pyridin-4-ylphenyl)-2-pyridinyl]phenyl]phenyl]-1,3,5-triazine
CID 175141868
4-(4-phenylphenyl)-2-pyridin-4-yl-6-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidine
CID 130465703
2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 135189619
2,4-bis(3-phenylphenyl)-6-[3-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154614371
2-[3,5-bis[3-(3-pyridin-4-ylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine;2-[3,5-bis[3-(3-pyrimidin-5-ylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 165022370

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-4-ylphenyl)pyrimidine?
The IUPAC name of 4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-4-ylphenyl)pyrimidine (CID 118314097) is 4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-4-ylphenyl)pyrimidine.
What is the SMILES notation for 4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-4-ylphenyl)pyrimidine?
The canonical SMILES for 4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-4-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3cccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c3)nc(-c3cccc(-c4ccncc4)c3)n2)cc1.
What is the InChIKey of 4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-4-ylphenyl)pyrimidine?
The InChIKey is BWJNQEKMDUNPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3/c1-3-13-33(14-4-1)43-31-44(50-47(49-43)38-20-11-17-35(29-38)32-25-27-48-28-26-32)36-18-12-19-37(30-36)46-41-23-9-7-21-39(41)45(34-15-5-2-6-16-34)40-22-8-10-24-42(40)46/h1-31H.
What are the key properties of 4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-4-ylphenyl)pyrimidine?
4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-4-ylphenyl)pyrimidine has a molecular weight of 637.79 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-4-ylphenyl)pyrimidine is sourced from PubChem (CID 118314097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).