2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

C39H25N3 — CID 130265067

IUPAC2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3c4ccccc4cc4c3ccc3ccccc34)n2)cc1
InChIInChI=1S/C39H25N3/c1-2-10-28(11-3-1)36-24-37(29-18-16-26(17-19-29)31-13-8-22-40-25-31)42-39(41-36)38-33-15-7-5-12-30(33)23-35-32-14-6-4-9-27(32)20-21-34(35)38/h1-25H
InChIKeyUEZNEGGDRTYNII-UHFFFAOYSA-N
MW535.65 g/mol
LogP10.00
Rot. Bonds4

About 2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine

2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130265067) has the molecular formula C39H25N3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID130265067
Molecular FormulaC39H25N3
Molecular Weight535.65 g/mol
Exact Mass535.20
IUPAC Name2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3c4ccccc4cc4c3ccc3ccccc34)n2)cc1
InChIInChI=1S/C39H25N3/c1-2-10-28(11-3-1)36-24-37(29-18-16-26(17-19-29)31-13-8-22-40-25-31)42-39(41-36)38-33-15-7-5-12-30(33)23-35-32-14-6-4-9-27(32)20-21-34(35)38/h1-25H
InChIKeyUEZNEGGDRTYNII-UHFFFAOYSA-N
XLogP10.00
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(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
4-[4-(2-benzo[a]anthracen-7-yl-6-phenylpyrimidin-4-yl)phenyl]isoquinoline
CID 130263836
4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167249851
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
4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477583
4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130264209
4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167250433
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167252711
2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-4,6-dipyridin-3-ylpyrimidine
CID 88897364
2,4-bis(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 160517437
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

Frequently Asked Questions

What is the IUPAC name of 2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 130265067) is 2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4cccnc4)cc3)nc(-c3c4ccccc4cc4c3ccc3ccccc34)n2)cc1.
What is the InChIKey of 2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is UEZNEGGDRTYNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3/c1-2-10-28(11-3-1)36-24-37(29-18-16-26(17-19-29)31-13-8-22-40-25-31)42-39(41-36)38-33-15-7-5-12-30(33)23-35-32-14-6-4-9-27(32)20-21-34(35)38/h1-25H.
What are the key properties of 2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine?
2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 535.65 g/mol, XLogP of 10.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130265067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).