4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine

C47H31N3 — CID 121477583

IUPAC4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccnc5)cc4)cc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)n3)cc2)cc1
InChIInChI=1S/C47H31N3/c1-2-9-32(10-3-1)33-18-26-38(27-19-33)47-49-45(36-22-16-34(17-23-36)40-12-8-28-48-31-40)30-46(50-47)37-24-20-35(21-25-37)44-29-39-11-4-5-13-41(39)42-14-6-7-15-43(42)44/h1-31H
InChIKeyXUGKTBJJBNFJPU-UHFFFAOYSA-N
MW637.79 g/mol
LogP12.18
Rot. Bonds6

About 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine

4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 121477583) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID121477583
Molecular FormulaC47H31N3
Molecular Weight637.79 g/mol
Exact Mass637.25
IUPAC Name4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccnc5)cc4)cc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)n3)cc2)cc1
InChIInChI=1S/C47H31N3/c1-2-9-32(10-3-1)33-18-26-38(27-19-33)47-49-45(36-22-16-34(17-23-36)40-12-8-28-48-31-40)30-46(50-47)37-24-20-35(21-25-37)44-29-39-11-4-5-13-41(39)42-14-6-7-15-43(42)44/h1-31H
InChIKeyXUGKTBJJBNFJPU-UHFFFAOYSA-N
XLogP12.18
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 512.18
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

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-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]pyrimidine
CID 165168520
4-(4-fluoranthen-3-ylphenyl)-2-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130264454
2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477588
4-(3-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(3-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine
CID 159291007
4-[4-(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)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;4-[4-(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)phenyl]-6-phenyl-2-(4-pyrimidin-5-ylphenyl)pyrimidine
CID 157265445
2-(3-naphthalen-2-ylphenyl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(3-naphthalen-2-ylphenyl)-2-(3-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(3-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 161484198
4-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130265157
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-dibenzothiophen-2-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263415
4-(4-benzo[c]phenanthren-5-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130264179
2,4-diphenyl-6-[3-(4-pyridin-3-ylnaphthalen-2-yl)phenyl]pyrimidine;2,4-diphenyl-6-[3-(4-pyridin-3-ylphenyl)phenyl]pyrimidine;2,4-diphenyl-6-[3-(4-pyridin-4-ylphenyl)phenyl]pyrimidine;2-phenyl-4-(3-phenylphenyl)-6-[3-(4-pyridin-4-ylphenyl)phenyl]pyrimidine;2-phenyl-4-(3-phenylphenyl)-6-[4-(3-pyridin-4-ylphenyl)phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[3-(4-pyridin-3-ylphenyl)phenyl]pyrimidine
CID 167541800

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 121477583) is 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccnc5)cc4)cc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)n3)cc2)cc1.
What is the InChIKey of 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is XUGKTBJJBNFJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3/c1-2-9-32(10-3-1)33-18-26-38(27-19-33)47-49-45(36-22-16-34(17-23-36)40-12-8-28-48-31-40)30-46(50-47)37-24-20-35(21-25-37)44-29-39-11-4-5-13-41(39)42-14-6-7-15-43(42)44/h1-31H.
What are the key properties of 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?
4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 637.79 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 121477583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).