4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine

C49H31N3 — CID 130265097

IUPAC4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)cc(-c3ccc(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5-6)cc4)cc3)n2)cc1
InChIInChI=1S/C49H31N3/c1-2-7-39(8-3-1)49-51-46(31-47(52-49)38-23-17-34(18-24-38)35-27-29-50-30-28-35)37-21-15-33(16-22-37)32-13-19-36(20-14-32)40-25-26-45-42-10-5-4-9-41(42)44-12-6-11-43(40)48(44)45/h1-31H
InChIKeyKDQSNHCNUIGLDI-UHFFFAOYSA-N
MW661.81 g/mol
LogP12.67
Rot. Bonds6

About 4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine

4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine (PubChem CID 130265097) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
PubChem CID130265097
Molecular FormulaC49H31N3
Molecular Weight661.81 g/mol
Exact Mass661.25
IUPAC Name4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)cc(-c3ccc(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5-6)cc4)cc3)n2)cc1
InChIInChI=1S/C49H31N3/c1-2-7-39(8-3-1)49-51-46(31-47(52-49)38-23-17-34(18-24-38)35-27-29-50-30-28-35)37-21-15-33(16-22-37)32-13-19-36(20-14-32)40-25-26-45-42-10-5-4-9-41(42)44-12-6-11-43(40)48(44)45/h1-31H
InChIKeyKDQSNHCNUIGLDI-UHFFFAOYSA-N
XLogP12.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluoranthen-3-ylphenyl)-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 130264165
4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 170003344
4,6-bis(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidine
CID 59779601
4-[2-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 170003546
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
4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130264228
4-(4-fluoranthen-3-ylphenyl)-2-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130265025
4-[4-[4-(4-fluoranthen-3-ylphenyl)naphthalen-2-yl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168756534
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
4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130263780

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The IUPAC name of 4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine (CID 130265097) is 4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The canonical SMILES for 4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine is c1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)cc(-c3ccc(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5-6)cc4)cc3)n2)cc1.
What is the InChIKey of 4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The InChIKey is KDQSNHCNUIGLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c1-2-7-39(8-3-1)49-51-46(31-47(52-49)38-23-17-34(18-24-38)35-27-29-50-30-28-35)37-21-15-33(16-22-37)32-13-19-36(20-14-32)40-25-26-45-42-10-5-4-9-41(42)44-12-6-11-43(40)48(44)45/h1-31H.
What are the key properties of 4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine has a molecular weight of 661.81 g/mol, XLogP of 12.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine is sourced from PubChem (CID 130265097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).