4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine

C50H32N2 — CID 89416701

IUPAC4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)cc(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C50H32N2/c1-2-14-33(15-3-1)50-51-48(38-20-12-18-34(28-38)46-30-36-16-4-6-22-40(36)42-24-8-10-26-44(42)46)32-49(52-50)39-21-13-19-35(29-39)47-31-37-17-5-7-23-41(37)43-25-9-11-27-45(43)47/h1-32H
InChIKeyCUDFUXUHQCUAGN-UHFFFAOYSA-N
MW660.82 g/mol
LogP13.42
Rot. Bonds5

About 4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine

4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine (PubChem CID 89416701) has the molecular formula C50H32N2 and a molecular weight of 660.82 g/mol. Its IUPAC name is 4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine
PubChem CID89416701
Molecular FormulaC50H32N2
Molecular Weight660.82 g/mol
Exact Mass660.26
IUPAC Name4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)cc(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C50H32N2/c1-2-14-33(15-3-1)50-51-48(38-20-12-18-34(28-38)46-30-36-16-4-6-22-40(36)42-24-8-10-26-44(42)46)32-49(52-50)39-21-13-19-35(29-39)47-31-37-17-5-7-23-41(37)43-25-9-11-27-45(43)47/h1-32H
InChIKeyCUDFUXUHQCUAGN-UHFFFAOYSA-N
XLogP13.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 513.42
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-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
4-(3-methylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 129128235
2-[3-(12-phenanthren-9-ylchrysen-6-yl)phenyl]-4-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 118314030
2-naphthalen-2-yl-4-(3-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine
CID 165044168
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine
CID 122416031
2-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-4-(3-phenylphenyl)quinazoline
CID 118641260
4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477601
4-[3-(2,6-diphenyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenylpyridine
CID 59428688
4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]phenyl]-2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 144860255
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 145299161
4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine
CID 122448075

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine (CID 89416701) is 4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine is c1ccc(-c2nc(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)cc(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1.
What is the InChIKey of 4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine?
The InChIKey is CUDFUXUHQCUAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2/c1-2-14-33(15-3-1)50-51-48(38-20-12-18-34(28-38)46-30-36-16-4-6-22-40(36)42-24-8-10-26-44(42)46)32-49(52-50)39-21-13-19-35(29-39)47-31-37-17-5-7-23-41(37)43-25-9-11-27-45(43)47/h1-32H.
What are the key properties of 4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine?
4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine has a molecular weight of 660.82 g/mol, XLogP of 13.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 89416701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).