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

C41H27N3 — CID 129084345

IUPAC2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-c4nccc(-c5ccc(-c6cccnc6)cc5)n4)c3)c3ccccc23)cc1
InChIInChI=1S/C41H27N3/c1-2-10-30(11-3-1)39-34-15-4-6-17-36(34)40(37-18-7-5-16-35(37)39)31-12-8-13-32(26-31)41-43-25-23-38(44-41)29-21-19-28(20-22-29)33-14-9-24-42-27-33/h1-27H
InChIKeyWBPINNMZJDXZER-UHFFFAOYSA-N
MW561.69 g/mol
LogP10.51
Rot. Bonds5

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

2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 129084345) has the molecular formula C41H27N3 and a molecular weight of 561.69 g/mol. Its IUPAC name is 2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID129084345
Molecular FormulaC41H27N3
Molecular Weight561.69 g/mol
Exact Mass561.22
IUPAC Name2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2c3ccccc3c(-c3cccc(-c4nccc(-c5ccc(-c6cccnc6)cc5)n4)c3)c3ccccc23)cc1
InChIInChI=1S/C41H27N3/c1-2-10-30(11-3-1)39-34-15-4-6-17-36(34)40(37-18-7-5-16-35(37)39)31-12-8-13-32(26-31)41-43-25-23-38(44-41)29-21-19-28(20-22-29)33-14-9-24-42-27-33/h1-27H
InChIKeyWBPINNMZJDXZER-UHFFFAOYSA-N
XLogP10.51
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 510.51
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-phenylanthracen-9-yl)phenyl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 134194394
4-[3-(10-phenylanthracen-9-yl)phenyl]-2-pyridin-3-yl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 118314136
2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-6-(4-pyridin-4-ylphenyl)pyridine;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-4-(4-pyridin-2-ylphenyl)pyrimidine;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine
CID 167563167
2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 135189619
4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine
CID 121477401
4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]pyrimidine
CID 137389682
2-[4-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]pyridine
CID 58568854
2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-6-pyridin-3-ylpyridine
CID 89001174
2-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130268379
2-(9,10-diphenylanthracen-2-yl)-5-pyridin-3-yl-4-(4-pyridin-3-ylphenyl)pyrimidine
CID 162774199
2-phenyl-4-[3-[3-[4-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]pyrimidine
CID 178054234
2,4-bis(4-phenylphenyl)pyrimidine
CID 138636531

Frequently Asked Questions

What is the IUPAC name of 2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine (CID 129084345) is 2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2c3ccccc3c(-c3cccc(-c4nccc(-c5ccc(-c6cccnc6)cc5)n4)c3)c3ccccc23)cc1.
What is the InChIKey of 2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is WBPINNMZJDXZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3/c1-2-10-30(11-3-1)39-34-15-4-6-17-36(34)40(37-18-7-5-16-35(37)39)31-12-8-13-32(26-31)41-43-25-23-38(44-41)29-21-19-28(20-22-29)33-14-9-24-42-27-33/h1-27H.
What are the key properties of 2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine?
2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 561.69 g/mol, XLogP of 10.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 129084345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).