4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]phenyl]-2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidine

C56H38N2 — CID 144860255

IUPAC4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]phenyl]-2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidine
SMILESC=Cc1cc(-c2cccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5cc6ccccc6c6ccccc56)c4)n3)c2)c2ccccc2c1C=C
InChIInChI=1S/C56H38N2/c1-3-37-34-52(50-26-12-10-24-48(50)46(37)4-2)41-19-14-21-44(32-41)55-36-54(40-30-28-39(29-31-40)38-16-6-5-7-17-38)57-56(58-55)45-22-15-20-42(33-45)53-35-43-18-8-9-23-47(43)49-25-11-13-27-51(49)53/h3-36H,1-2H2
InChIKeyXPRRMDMZKUIYFA-UHFFFAOYSA-N
MW738.93 g/mol
LogP15.22
Rot. Bonds8

About 4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]phenyl]-2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidine

4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]phenyl]-2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidine (PubChem CID 144860255) has the molecular formula C56H38N2 and a molecular weight of 738.93 g/mol. Its IUPAC name is 4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]phenyl]-2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]phenyl]-2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidine
PubChem CID144860255
Molecular FormulaC56H38N2
Molecular Weight738.93 g/mol
Exact Mass738.30
IUPAC Name4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]phenyl]-2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidine
SMILESC=Cc1cc(-c2cccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5cc6ccccc6c6ccccc56)c4)n3)c2)c2ccccc2c1C=C
InChIInChI=1S/C56H38N2/c1-3-37-34-52(50-26-12-10-24-48(50)46(37)4-2)41-19-14-21-44(32-41)55-36-54(40-30-28-39(29-31-40)38-16-6-5-7-17-38)57-56(58-55)45-22-15-20-42(33-45)53-35-43-18-8-9-23-47(43)49-25-11-13-27-51(49)53/h3-36H,1-2H2
InChIKeyXPRRMDMZKUIYFA-UHFFFAOYSA-N
XLogP15.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 515.22
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

9-[4-[3-[4-[3,4-bis(ethenyl)naphthalen-1-yl]-2-methylphenyl]phenyl]-3-methylphenyl]phenanthrene
CID 143742640
4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 89416701
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
9,10-bis(ethenyl)-6-(3-phenanthren-9-ylphenyl)-2-phenylphenanthrene
CID 143742613
4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477601
2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 118314030
4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 129128235
2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine
CID 122416031
2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176622469
2-naphthalen-2-yl-4-(3-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine
CID 165044168
2-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-4-(3-phenylphenyl)quinazoline
CID 118641260
2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477588

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]phenyl]-2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]phenyl]-2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidine (CID 144860255) is 4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]phenyl]-2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]phenyl]-2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]phenyl]-2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidine is C=Cc1cc(-c2cccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5cc6ccccc6c6ccccc56)c4)n3)c2)c2ccccc2c1C=C.
What is the InChIKey of 4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]phenyl]-2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidine?
The InChIKey is XPRRMDMZKUIYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N2/c1-3-37-34-52(50-26-12-10-24-48(50)46(37)4-2)41-19-14-21-44(32-41)55-36-54(40-30-28-39(29-31-40)38-16-6-5-7-17-38)57-56(58-55)45-22-15-20-42(33-45)53-35-43-18-8-9-23-47(43)49-25-11-13-27-51(49)53/h3-36H,1-2H2.
What are the key properties of 4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]phenyl]-2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidine?
4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]phenyl]-2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidine has a molecular weight of 738.93 g/mol, XLogP of 15.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]phenyl]-2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 144860255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).