4-phenanthren-9-yl-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine

C40H26N4 — CID 58322594

IUPAC4-phenanthren-9-yl-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4cc5ccccc5c5ccccc45)nc(-c4ccc(-c5ccccn5)cc4)n3)cc2)nc1
InChIInChI=1S/C40H26N4/c1-2-10-32-31(9-1)25-35(34-12-4-3-11-33(32)34)39-26-38(29-17-15-27(16-18-29)36-13-5-7-23-41-36)43-40(44-39)30-21-19-28(20-22-30)37-14-6-8-24-42-37/h1-26H
InChIKeyOLKVEOZWDAGNGB-UHFFFAOYSA-N
MW562.68 g/mol
LogP9.91
Rot. Bonds5

About 4-phenanthren-9-yl-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine

4-phenanthren-9-yl-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine (PubChem CID 58322594) has the molecular formula C40H26N4 and a molecular weight of 562.68 g/mol. Its IUPAC name is 4-phenanthren-9-yl-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-phenanthren-9-yl-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine
PubChem CID58322594
Molecular FormulaC40H26N4
Molecular Weight562.68 g/mol
Exact Mass562.22
IUPAC Name4-phenanthren-9-yl-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4cc5ccccc5c5ccccc45)nc(-c4ccc(-c5ccccn5)cc4)n3)cc2)nc1
InChIInChI=1S/C40H26N4/c1-2-10-32-31(9-1)25-35(34-12-4-3-11-33(32)34)39-26-38(29-17-15-27(16-18-29)36-13-5-7-23-41-36)43-40(44-39)30-21-19-28(20-22-30)37-14-6-8-24-42-37/h1-26H
InChIKeyOLKVEOZWDAGNGB-UHFFFAOYSA-N
XLogP9.91
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenanthren-9-yl-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine?
The IUPAC name of 4-phenanthren-9-yl-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine (CID 58322594) is 4-phenanthren-9-yl-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-phenanthren-9-yl-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-phenanthren-9-yl-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4cc5ccccc5c5ccccc45)nc(-c4ccc(-c5ccccn5)cc4)n3)cc2)nc1.
What is the InChIKey of 4-phenanthren-9-yl-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine?
The InChIKey is OLKVEOZWDAGNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4/c1-2-10-32-31(9-1)25-35(34-12-4-3-11-33(32)34)39-26-38(29-17-15-27(16-18-29)36-13-5-7-23-41-36)43-40(44-39)30-21-19-28(20-22-30)37-14-6-8-24-42-37/h1-26H.
What are the key properties of 4-phenanthren-9-yl-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine?
4-phenanthren-9-yl-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine has a molecular weight of 562.68 g/mol, XLogP of 9.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenanthren-9-yl-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 58322594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).