4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine

C47H29N3 — CID 130263623

IUPAC4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)nc(-c3cccc4c(-c5cccnc5)cccc34)n2)cc1
InChIInChI=1S/C47H29N3/c1-2-8-31(9-3-1)43-28-44(50-47(49-43)42-16-6-14-39-37(13-5-15-40(39)42)36-12-7-27-48-29-36)32-19-17-30(18-20-32)38-25-23-35-22-21-33-10-4-11-34-24-26-41(38)46(35)45(33)34/h1-29H
InChIKeyLHQLDPRDHOHVGI-UHFFFAOYSA-N
MW635.77 g/mol
LogP12.26
Rot. Bonds5

About 4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine

4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine (PubChem CID 130263623) has the molecular formula C47H29N3 and a molecular weight of 635.77 g/mol. Its IUPAC name is 4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine.

Molecular Properties

Compound Name4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine
PubChem CID130263623
Molecular FormulaC47H29N3
Molecular Weight635.77 g/mol
Exact Mass635.24
IUPAC Name4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)nc(-c3cccc4c(-c5cccnc5)cccc34)n2)cc1
InChIInChI=1S/C47H29N3/c1-2-8-31(9-3-1)43-28-44(50-47(49-43)42-16-6-14-39-37(13-5-15-40(39)42)36-12-7-27-48-29-36)32-19-17-30(18-20-32)38-25-23-35-22-21-33-10-4-11-34-24-26-41(38)46(35)45(33)34/h1-29H
InChIKeyLHQLDPRDHOHVGI-UHFFFAOYSA-N
XLogP12.26
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263014
4-phenyl-2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 118313945
2-naphthalen-1-yl-4-(4-naphthalen-1-ylphenyl)-6-pyridin-3-ylpyrimidine
CID 155089111
2-(4-naphthalen-1-ylphenyl)-4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130264883
3-pyren-1-ylpyridine
CID 58924967
4-(4-fluorophenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-fluorophenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-fluorophenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine;4-(3-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 161251604
4-(4-fluorophenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130264766
4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 130263065
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264041
2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130263646
2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 118314046
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130264348

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine?
The IUPAC name of 4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine (CID 130263623) is 4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine.
What is the SMILES notation for 4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine?
The canonical SMILES for 4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)nc(-c3cccc4c(-c5cccnc5)cccc34)n2)cc1.
What is the InChIKey of 4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine?
The InChIKey is LHQLDPRDHOHVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3/c1-2-8-31(9-3-1)43-28-44(50-47(49-43)42-16-6-14-39-37(13-5-15-40(39)42)36-12-7-27-48-29-36)32-19-17-30(18-20-32)38-25-23-35-22-21-33-10-4-11-34-24-26-41(38)46(35)45(33)34/h1-29H.
What are the key properties of 4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine?
4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine has a molecular weight of 635.77 g/mol, XLogP of 12.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine is sourced from PubChem (CID 130263623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).