2-(5,6-didehydronaphthalen-1-yl)-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine

C37H23N3 — CID 134321298

IUPAC2-(5,6-didehydronaphthalen-1-yl)-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc2c(-c3ncc(-c4cccc(-c5cccnc5)c4)c(-c4ccc(-c5ccccc5)cc4)n3)cccc2c#1
InChIInChI=1S/C37H23N3/c1-2-9-26(10-3-1)27-18-20-29(21-19-27)36-35(31-14-6-13-30(23-31)32-15-8-22-38-24-32)25-39-37(40-36)34-17-7-12-28-11-4-5-16-33(28)34/h1-3,5-10,12-25H
InChIKeyBEDKZOMKXBHBBM-UHFFFAOYSA-N
MW509.61 g/mol
LogP8.96
Rot. Bonds5

About 2-(5,6-didehydronaphthalen-1-yl)-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine

2-(5,6-didehydronaphthalen-1-yl)-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 134321298) has the molecular formula C37H23N3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-(5,6-didehydronaphthalen-1-yl)-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(5,6-didehydronaphthalen-1-yl)-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine
PubChem CID134321298
Molecular FormulaC37H23N3
Molecular Weight509.61 g/mol
Exact Mass509.19
IUPAC Name2-(5,6-didehydronaphthalen-1-yl)-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc2c(-c3ncc(-c4cccc(-c5cccnc5)c4)c(-c4ccc(-c5ccccc5)cc4)n3)cccc2c#1
InChIInChI=1S/C37H23N3/c1-2-9-26(10-3-1)27-18-20-29(21-19-27)36-35(31-14-6-13-30(23-31)32-15-8-22-38-24-32)25-39-37(40-36)34-17-7-12-28-11-4-5-16-33(28)34/h1-3,5-10,12-25H
InChIKeyBEDKZOMKXBHBBM-UHFFFAOYSA-N
XLogP8.96
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-naphthalen-1-ylphenyl)-5-(3-phenylphenyl)-4-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477455
2-naphthalen-1-yl-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;2-phenanthren-9-yl-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine
CID 158275338
2-(9,10-diphenylanthracen-2-yl)-5-pyridin-3-yl-4-(4-pyridin-3-ylphenyl)pyrimidine
CID 162774199
4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine
CID 129303120
4-[3-[2-naphthalen-1-yl-4-(3-naphthalen-2-ylphenyl)pyrimidin-5-yl]phenyl]isoquinoline;4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine
CID 158785244
2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-5-pyridin-3-ylpyrimidine
CID 155089035
3-[3-[3-phenyl-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 126704951
6-[4-(3-phenanthren-9-ylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzene-1,2,3,4,5-pentol
CID 145093934
4-[3-[2-naphthalen-1-yl-4-(3-naphthalen-2-ylphenyl)pyrimidin-5-yl]phenyl]isoquinoline;4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine
CID 161010123
4,7-diphenyl-2-[3-phenyl-5-[4-(4-pyridin-3-ylphenyl)phenyl]phenyl]quinazoline
CID 118552649
2-[3-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]-4,6-dipyridin-3-yl-1,3,5-triazine
CID 153435459
4,6-diphenyl-2-[3-pyridin-3-yl-5-[4-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]quinazoline
CID 118552352

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-didehydronaphthalen-1-yl)-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 2-(5,6-didehydronaphthalen-1-yl)-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine (CID 134321298) is 2-(5,6-didehydronaphthalen-1-yl)-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2-(5,6-didehydronaphthalen-1-yl)-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 2-(5,6-didehydronaphthalen-1-yl)-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine is c1ccc2c(-c3ncc(-c4cccc(-c5cccnc5)c4)c(-c4ccc(-c5ccccc5)cc4)n3)cccc2c#1.
What is the InChIKey of 2-(5,6-didehydronaphthalen-1-yl)-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is BEDKZOMKXBHBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N3/c1-2-9-26(10-3-1)27-18-20-29(21-19-27)36-35(31-14-6-13-30(23-31)32-15-8-22-38-24-32)25-39-37(40-36)34-17-7-12-28-11-4-5-16-33(28)34/h1-3,5-10,12-25H.
What are the key properties of 2-(5,6-didehydronaphthalen-1-yl)-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine?
2-(5,6-didehydronaphthalen-1-yl)-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 509.61 g/mol, XLogP of 8.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-didehydronaphthalen-1-yl)-4-(4-phenylphenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 134321298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).