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

C57H35N3 — CID 130264454

IUPAC4-(4-fluoranthen-3-ylphenyl)-2-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1cncc(-c2ccc(-c3cc(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5-6)cc4)nc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)n3)cc2)c1
InChIInChI=1S/C57H35N3/c1-2-11-44-42(9-1)33-53(49-15-6-3-12-46(44)49)38-22-28-41(29-23-38)57-59-54(39-24-18-36(19-25-39)43-10-8-32-58-35-43)34-55(60-57)40-26-20-37(21-27-40)45-30-31-52-48-14-5-4-13-47(48)51-17-7-16-50(45)56(51)52/h1-35H
InChIKeyZWQVWYGOFAVHJB-UHFFFAOYSA-N
MW761.93 g/mol
LogP14.98
Rot. Bonds6

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

4-(4-fluoranthen-3-ylphenyl)-2-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130264454) has the molecular formula C57H35N3 and a molecular weight of 761.93 g/mol. Its IUPAC name is 4-(4-fluoranthen-3-ylphenyl)-2-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-fluoranthen-3-ylphenyl)-2-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID130264454
Molecular FormulaC57H35N3
Molecular Weight761.93 g/mol
Exact Mass761.28
IUPAC Name4-(4-fluoranthen-3-ylphenyl)-2-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
SMILESc1cncc(-c2ccc(-c3cc(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5-6)cc4)nc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)n3)cc2)c1
InChIInChI=1S/C57H35N3/c1-2-11-44-42(9-1)33-53(49-15-6-3-12-46(44)49)38-22-28-41(29-23-38)57-59-54(39-24-18-36(19-25-39)43-10-8-32-58-35-43)34-55(60-57)40-26-20-37(21-27-40)45-30-31-52-48-14-5-4-13-47(48)51-17-7-16-50(45)56(51)52/h1-35H
InChIKeyZWQVWYGOFAVHJB-UHFFFAOYSA-N
XLogP14.98
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.93
LogP ≤ 514.98
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
4-(4-fluoranthen-3-ylphenyl)-2-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130265025
4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130264228
4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477583
4-(4-fluoranthen-3-ylphenyl)-6-(4-phenylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130264975
4-fluoranthen-3-yl-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130264413
2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477588
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]pyrimidine
CID 165168520
4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 170003344
4-[4-[4-(4-fluoranthen-3-ylphenyl)naphthalen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168756534
4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130265097
4,6-bis(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidine
CID 59779601

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoranthen-3-ylphenyl)-2-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-(4-fluoranthen-3-ylphenyl)-2-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 130264454) is 4-(4-fluoranthen-3-ylphenyl)-2-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-fluoranthen-3-ylphenyl)-2-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-(4-fluoranthen-3-ylphenyl)-2-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine is c1cncc(-c2ccc(-c3cc(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5-6)cc4)nc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)n3)cc2)c1.
What is the InChIKey of 4-(4-fluoranthen-3-ylphenyl)-2-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is ZWQVWYGOFAVHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3/c1-2-11-44-42(9-1)33-53(49-15-6-3-12-46(44)49)38-22-28-41(29-23-38)57-59-54(39-24-18-36(19-25-39)43-10-8-32-58-35-43)34-55(60-57)40-26-20-37(21-27-40)45-30-31-52-48-14-5-4-13-47(48)51-17-7-16-50(45)56(51)52/h1-35H.
What are the key properties of 4-(4-fluoranthen-3-ylphenyl)-2-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?
4-(4-fluoranthen-3-ylphenyl)-2-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 761.93 g/mol, XLogP of 14.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoranthen-3-ylphenyl)-2-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130264454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).