4-(4-benzo[a]anthracen-12-ylphenyl)-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine

C45H29N3 — CID 130263253

IUPAC4-(4-benzo[a]anthracen-12-ylphenyl)-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)cc(-c3ccc(-c4c5ccccc5cc5ccc6ccccc6c45)cc3)n2)cc1
InChIInChI=1S/C45H29N3/c1-2-9-36(10-3-1)45-47-41(33-17-14-30(15-18-33)31-24-26-46-27-25-31)29-42(48-45)34-19-21-35(22-20-34)43-40-13-7-5-11-37(40)28-38-23-16-32-8-4-6-12-39(32)44(38)43/h1-29H
InChIKeyIMKHWPJCJFEENW-UHFFFAOYSA-N
MW611.75 g/mol
LogP11.67
Rot. Bonds5

About 4-(4-benzo[a]anthracen-12-ylphenyl)-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine

4-(4-benzo[a]anthracen-12-ylphenyl)-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine (PubChem CID 130263253) has the molecular formula C45H29N3 and a molecular weight of 611.75 g/mol. Its IUPAC name is 4-(4-benzo[a]anthracen-12-ylphenyl)-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-benzo[a]anthracen-12-ylphenyl)-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
PubChem CID130263253
Molecular FormulaC45H29N3
Molecular Weight611.75 g/mol
Exact Mass611.24
IUPAC Name4-(4-benzo[a]anthracen-12-ylphenyl)-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)cc(-c3ccc(-c4c5ccccc5cc5ccc6ccccc6c45)cc3)n2)cc1
InChIInChI=1S/C45H29N3/c1-2-9-36(10-3-1)45-47-41(33-17-14-30(15-18-33)31-24-26-46-27-25-31)29-42(48-45)34-19-21-35(22-20-34)43-40-13-7-5-11-37(40)28-38-23-16-32-8-4-6-12-39(32)44(38)43/h1-29H
InChIKeyIMKHWPJCJFEENW-UHFFFAOYSA-N
XLogP11.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 511.67
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

4-(4-benzo[c]phenanthren-5-ylphenyl)-6-phenyl-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264174
4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 88557909
2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine
CID 121289840
4,6-diphenyl-2-[4-(7-phenylbenzo[a]anthracen-12-yl)phenyl]pyrimidine
CID 164799714
4-anthracen-2-yl-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 157079561
2,4-diphenyl-6-[1-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]-1,3,5-triazine
CID 129101509
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-phenylbenzo[g]quinoline
CID 139364076
4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167249851
3-[4-[4-(2,6-dipyridin-4-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline
CID 146185318
4-phenanthren-2-yl-2-[5-(4-phenanthren-2-yl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]-6-phenylpyrimidine;4-[4-(4-phenylphenyl)phenyl]-2-[5-[4-[4-(4-phenylphenyl)phenyl]-6-pyridin-4-ylpyrimidin-2-yl]naphthalen-1-yl]-6-pyridin-4-ylpyrimidine
CID 158962834
2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 118314002
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazine
CID 130265141

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzo[a]anthracen-12-ylphenyl)-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The IUPAC name of 4-(4-benzo[a]anthracen-12-ylphenyl)-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine (CID 130263253) is 4-(4-benzo[a]anthracen-12-ylphenyl)-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-benzo[a]anthracen-12-ylphenyl)-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The canonical SMILES for 4-(4-benzo[a]anthracen-12-ylphenyl)-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine is c1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)cc(-c3ccc(-c4c5ccccc5cc5ccc6ccccc6c45)cc3)n2)cc1.
What is the InChIKey of 4-(4-benzo[a]anthracen-12-ylphenyl)-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The InChIKey is IMKHWPJCJFEENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3/c1-2-9-36(10-3-1)45-47-41(33-17-14-30(15-18-33)31-24-26-46-27-25-31)29-42(48-45)34-19-21-35(22-20-34)43-40-13-7-5-11-37(40)28-38-23-16-32-8-4-6-12-39(32)44(38)43/h1-29H.
What are the key properties of 4-(4-benzo[a]anthracen-12-ylphenyl)-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
4-(4-benzo[a]anthracen-12-ylphenyl)-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine has a molecular weight of 611.75 g/mol, XLogP of 11.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzo[a]anthracen-12-ylphenyl)-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine is sourced from PubChem (CID 130263253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).