2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine

C46H30N4 — CID 122416031

IUPAC2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ncccn5)cc4)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C46H30N4/c1-3-12-32(13-4-1)43-30-44(33-14-5-2-6-15-33)50-46(49-43)38-27-36(31-20-22-34(23-21-31)45-47-24-11-25-48-45)26-37(28-38)42-29-35-16-7-8-17-39(35)40-18-9-10-19-41(40)42/h1-30H
InChIKeyBHOOOYNJTOPQIO-UHFFFAOYSA-N
MW638.77 g/mol
LogP11.57
Rot. Bonds6

About 2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine

2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine (PubChem CID 122416031) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine
PubChem CID122416031
Molecular FormulaC46H30N4
Molecular Weight638.77 g/mol
Exact Mass638.25
IUPAC Name2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ncccn5)cc4)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C46H30N4/c1-3-12-32(13-4-1)43-30-44(33-14-5-2-6-15-33)50-46(49-43)38-27-36(31-20-22-34(23-21-31)45-47-24-11-25-48-45)26-37(28-38)42-29-35-16-7-8-17-39(35)40-18-9-10-19-41(40)42/h1-30H
InChIKeyBHOOOYNJTOPQIO-UHFFFAOYSA-N
XLogP11.57
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176622469
4,6-diphenyl-2-[3-(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]pyrimidine
CID 129292650
3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
CID 176622556
4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 89416701
4-[3-(2,6-diphenyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenylpyridine
CID 59428688
methane;2-[3-[4-(2-methyl-3-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 158307635
4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477583
2-naphthalen-2-yl-4-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine
CID 122416046
5-[4-[4-[3-phenanthren-9-yl-5-(3-pyrimidin-2-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoxaline
CID 122416073
2-phenyl-4-(4-phenylphenyl)-6-(3-pyrimidin-2-ylphenyl)pyrimidine
CID 137433530
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845

Frequently Asked Questions

What is the IUPAC name of 2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine (CID 122416031) is 2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ncccn5)cc4)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1.
What is the InChIKey of 2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine?
The InChIKey is BHOOOYNJTOPQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/c1-3-12-32(13-4-1)43-30-44(33-14-5-2-6-15-33)50-46(49-43)38-27-36(31-20-22-34(23-21-31)45-47-24-11-25-48-45)26-37(28-38)42-29-35-16-7-8-17-39(35)40-18-9-10-19-41(40)42/h1-30H.
What are the key properties of 2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine?
2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine has a molecular weight of 638.77 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 122416031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).