2-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine

C48H32N2 — CID 139517765

IUPAC2-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
SMILESC=Cc1ccc2c3ccc(-c4cccc(-c5ccccc5-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)cc3c3ccccc3c2c1
InChIInChI=1S/C48H32N2/c1-2-32-24-26-41-42-27-25-36(30-45(42)40-22-11-10-21-39(40)44(41)28-32)35-18-13-19-37(29-35)38-20-9-12-23-43(38)48-49-46(33-14-5-3-6-15-33)31-47(50-48)34-16-7-4-8-17-34/h2-31H,1H2
InChIKeyRINKURQQRWEYSC-UHFFFAOYSA-N
MW636.80 g/mol
LogP12.91
Rot. Bonds6

About 2-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine

2-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 139517765) has the molecular formula C48H32N2 and a molecular weight of 636.80 g/mol. Its IUPAC name is 2-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
PubChem CID139517765
Molecular FormulaC48H32N2
Molecular Weight636.80 g/mol
Exact Mass636.26
IUPAC Name2-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
SMILESC=Cc1ccc2c3ccc(-c4cccc(-c5ccccc5-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)cc3c3ccccc3c2c1
InChIInChI=1S/C48H32N2/c1-2-32-24-26-41-42-27-25-36(30-45(42)40-22-11-10-21-39(40)44(41)28-32)35-18-13-19-37(29-35)38-20-9-12-23-43(38)48-49-46(33-14-5-3-6-15-33)31-47(50-48)34-16-7-4-8-17-34/h2-31H,1H2
InChIKeyRINKURQQRWEYSC-UHFFFAOYSA-N
XLogP12.91
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-2,6-dipyridin-4-ylpyridine
CID 139518056
2-phenyl-4-(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 137389686
2,4-diphenyl-6-[3-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine;4,6-diphenyl-2-[3-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine;2,4-diphenyl-6-[3-(2-triphenylen-2-ylphenyl)phenyl]-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[3-(2-triphenylen-2-ylphenyl)phenyl]pyrimidine;2-(3-phenylphenyl)-4-[3-(2-triphenylen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 162076770
4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine
CID 137389671
4,6-diphenyl-2-(9-triphenylen-2-yldibenzothiophen-1-yl)pyrimidine
CID 166952421
2,6-diphenyl-4-[4-(3-triphenylen-2-ylphenyl)phenyl]pyridine
CID 139518099
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171584456
4-phenyl-6-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-2-(3-triphenylen-2-ylphenyl)pyrimidine
CID 167363721
2-(3-phenylphenyl)-4-(2-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 137389366
2,4-bis(3-phenylphenyl)-6-triphenylen-2-ylpyrimidine;4,6-bis(3-phenylphenyl)-2-triphenylen-2-ylpyrimidine;2,4-bis(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 158543149
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171585066
2-phenyl-4-(4-phenylphenyl)-6-[3-[5-(9,9'-spirobi[fluorene]-2-yl)triphenylen-2-yl]phenyl]pyrimidine
CID 138599979

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine (CID 139517765) is 2-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine is C=Cc1ccc2c3ccc(-c4cccc(-c5ccccc5-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)cc3c3ccccc3c2c1.
What is the InChIKey of 2-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The InChIKey is RINKURQQRWEYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2/c1-2-32-24-26-41-42-27-25-36(30-45(42)40-22-11-10-21-39(40)44(41)28-32)35-18-13-19-37(29-35)38-20-9-12-23-43(38)48-49-46(33-14-5-3-6-15-33)31-47(50-48)34-16-7-4-8-17-34/h2-31H,1H2.
What are the key properties of 2-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?
2-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 636.80 g/mol, XLogP of 12.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(7-ethenyltriphenylen-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 139517765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).