5-[3-[3-[3-phenanthren-9-yl-5-[3-(3-pyrimidin-5-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine

C52H34N4 — CID 155116803

IUPAC5-[3-[3-[3-phenanthren-9-yl-5-[3-(3-pyrimidin-5-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine
SMILESc1cc(-c2cncnc2)cc(-c2cccc(-c3cc(-c4cccc(-c5cccc(-c6cncnc6)c5)c4)cc(-c4cc5ccccc5c5ccccc45)c3)c2)c1
InChIInChI=1S/C52H34N4/c1-2-18-49-43(9-1)28-52(51-20-4-3-19-50(49)51)46-26-44(39-14-5-10-35(21-39)37-12-7-16-41(23-37)47-29-53-33-54-30-47)25-45(27-46)40-15-6-11-36(22-40)38-13-8-17-42(24-38)48-31-55-34-56-32-48/h1-34H
InChIKeyCMUGPBHWIKUZEX-UHFFFAOYSA-N
MW714.87 g/mol
LogP13.24
Rot. Bonds7

About 5-[3-[3-[3-phenanthren-9-yl-5-[3-(3-pyrimidin-5-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine

5-[3-[3-[3-phenanthren-9-yl-5-[3-(3-pyrimidin-5-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine (PubChem CID 155116803) has the molecular formula C52H34N4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 5-[3-[3-[3-phenanthren-9-yl-5-[3-(3-pyrimidin-5-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-[3-[3-[3-phenanthren-9-yl-5-[3-(3-pyrimidin-5-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine
PubChem CID155116803
Molecular FormulaC52H34N4
Molecular Weight714.87 g/mol
Exact Mass714.28
IUPAC Name5-[3-[3-[3-phenanthren-9-yl-5-[3-(3-pyrimidin-5-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine
SMILESc1cc(-c2cncnc2)cc(-c2cccc(-c3cc(-c4cccc(-c5cccc(-c6cncnc6)c5)c4)cc(-c4cc5ccccc5c5ccccc45)c3)c2)c1
InChIInChI=1S/C52H34N4/c1-2-18-49-43(9-1)28-52(51-20-4-3-19-50(49)51)46-26-44(39-14-5-10-35(21-39)37-12-7-16-41(23-37)47-29-53-33-54-30-47)25-45(27-46)40-15-6-11-36(22-40)38-13-8-17-42(24-38)48-31-55-34-56-32-48/h1-34H
InChIKeyCMUGPBHWIKUZEX-UHFFFAOYSA-N
XLogP13.24
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 513.24
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

3-[3-[3-phenanthren-9-yl-5-[3-(5-pyridin-3-yl-3-pyridinyl)phenyl]phenyl]phenyl]-5-pyridin-3-ylpyridine;3-[3-[3-phenanthren-9-yl-5-[3-(5-pyridin-4-yl-3-pyridinyl)phenyl]phenyl]phenyl]-5-pyridin-4-ylpyridine;5-[5-[3-[3-phenanthren-9-yl-5-[3-(5-pyrimidin-5-yl-3-pyridinyl)phenyl]phenyl]phenyl]-3-pyridinyl]pyrimidine
CID 164991562
9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene
CID 11801830
5-(3-pyrimidin-5-ylphenyl)pyrimidine
CID 101127667
2-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-5-pyrimidin-5-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 129289293
4-[3-(2,6-diphenyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenylpyridine
CID 59428688
5-[6-[3-[3-phenanthren-3-yl-5-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]pyrimidine
CID 164785747
3-[3-phenanthren-9-yl-5-[6-phenyl-4-(3-phenylphenyl)-2-pyridinyl]phenyl]phenanthro[9,10-b]pyrazine
CID 176622478
5-[6-[3-[3-[3-(6-pyrimidin-5-yl-2-pyridinyl)phenyl]-5-triphenylen-2-ylphenyl]phenyl]-2-pyridinyl]pyrimidine
CID 164785738
3-(3-hydroxy-5-phenanthren-9-ylphenyl)-5-phenanthren-9-ylphenol
CID 89295941
9-[3-[6-(6-phenanthren-9-ylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthrene;9-[3-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthrene
CID 158676895
9-(3-methyl-5-phenylphenyl)phenanthrene
CID 156682596
2-phenanthren-9-yl-10-(3-phenylphenyl)-9-(4-phenylphenyl)anthracene
CID 59002225

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[3-phenanthren-9-yl-5-[3-(3-pyrimidin-5-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine?
The IUPAC name of 5-[3-[3-[3-phenanthren-9-yl-5-[3-(3-pyrimidin-5-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine (CID 155116803) is 5-[3-[3-[3-phenanthren-9-yl-5-[3-(3-pyrimidin-5-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine.
What is the SMILES notation for 5-[3-[3-[3-phenanthren-9-yl-5-[3-(3-pyrimidin-5-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine?
The canonical SMILES for 5-[3-[3-[3-phenanthren-9-yl-5-[3-(3-pyrimidin-5-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine is c1cc(-c2cncnc2)cc(-c2cccc(-c3cc(-c4cccc(-c5cccc(-c6cncnc6)c5)c4)cc(-c4cc5ccccc5c5ccccc45)c3)c2)c1.
What is the InChIKey of 5-[3-[3-[3-phenanthren-9-yl-5-[3-(3-pyrimidin-5-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine?
The InChIKey is CMUGPBHWIKUZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4/c1-2-18-49-43(9-1)28-52(51-20-4-3-19-50(49)51)46-26-44(39-14-5-10-35(21-39)37-12-7-16-41(23-37)47-29-53-33-54-30-47)25-45(27-46)40-15-6-11-36(22-40)38-13-8-17-42(24-38)48-31-55-34-56-32-48/h1-34H.
What are the key properties of 5-[3-[3-[3-phenanthren-9-yl-5-[3-(3-pyrimidin-5-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine?
5-[3-[3-[3-phenanthren-9-yl-5-[3-(3-pyrimidin-5-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine has a molecular weight of 714.87 g/mol, XLogP of 13.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[3-phenanthren-9-yl-5-[3-(3-pyrimidin-5-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine is sourced from PubChem (CID 155116803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).