4-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-5H-indeno[1,2-b]pyridine

C52H33N3 — CID 139406418

IUPAC4-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-5H-indeno[1,2-b]pyridine
SMILESc1ccc(-c2nc(-c3cc(-c4ccnc5c4Cc4ccccc4-5)cc(-c4cc5ccccc5c5ccccc45)c3)cc(-c3ccc4ccccc4c3)n2)cc1
InChIInChI=1S/C52H33N3/c1-2-13-34(14-3-1)52-54-49(38-23-22-33-12-4-5-15-35(33)26-38)32-50(55-52)41-28-39(43-24-25-53-51-44-19-9-7-17-37(44)31-48(43)51)27-40(29-41)47-30-36-16-6-8-18-42(36)45-20-10-11-21-46(45)47/h1-30,32H,31H2
InChIKeyBBAOWZFZWPABNN-UHFFFAOYSA-N
MW699.86 g/mol
LogP13.24
Rot. Bonds5

About 4-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-5H-indeno[1,2-b]pyridine

4-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-5H-indeno[1,2-b]pyridine (PubChem CID 139406418) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 4-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-5H-indeno[1,2-b]pyridine.

Molecular Properties

Compound Name4-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-5H-indeno[1,2-b]pyridine
PubChem CID139406418
Molecular FormulaC52H33N3
Molecular Weight699.86 g/mol
Exact Mass699.27
IUPAC Name4-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-5H-indeno[1,2-b]pyridine
SMILESc1ccc(-c2nc(-c3cc(-c4ccnc5c4Cc4ccccc4-5)cc(-c4cc5ccccc5c5ccccc45)c3)cc(-c3ccc4ccccc4c3)n2)cc1
InChIInChI=1S/C52H33N3/c1-2-13-34(14-3-1)52-54-49(38-23-22-33-12-4-5-15-35(33)26-38)32-50(55-52)41-28-39(43-24-25-53-51-44-19-9-7-17-37(44)31-48(43)51)27-40(29-41)47-30-36-16-6-8-18-42(36)45-20-10-11-21-46(45)47/h1-30,32H,31H2
InChIKeyBBAOWZFZWPABNN-UHFFFAOYSA-N
XLogP13.24
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.86
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-5H-indeno[1,2-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 89416701
2-naphthalen-2-yl-4-(3-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine
CID 165044168
1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 58462262
1-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]isoquinoline;1-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]isoquinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]isoquinoline;4-naphthalen-2-yl-6-phenanthren-9-yl-2-(4-pyridin-2-ylphenyl)pyrimidine
CID 162204163
2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine
CID 122416031
2-naphthalen-2-yl-4-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine
CID 122416046
4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine
CID 134316406
4-(3-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(3-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine
CID 159291007
4-(3-dibenzothiophen-4-yl-5-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-2-phenylpyrimidine
CID 171583781
2-(3-naphthalen-2-ylphenyl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(3-naphthalen-2-ylphenyl)-2-(3-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(3-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 161484198
4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 159478984

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-5H-indeno[1,2-b]pyridine?
The IUPAC name of 4-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-5H-indeno[1,2-b]pyridine (CID 139406418) is 4-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-5H-indeno[1,2-b]pyridine.
What is the SMILES notation for 4-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-5H-indeno[1,2-b]pyridine?
The canonical SMILES for 4-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-5H-indeno[1,2-b]pyridine is c1ccc(-c2nc(-c3cc(-c4ccnc5c4Cc4ccccc4-5)cc(-c4cc5ccccc5c5ccccc45)c3)cc(-c3ccc4ccccc4c3)n2)cc1.
What is the InChIKey of 4-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-5H-indeno[1,2-b]pyridine?
The InChIKey is BBAOWZFZWPABNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3/c1-2-13-34(14-3-1)52-54-49(38-23-22-33-12-4-5-15-35(33)26-38)32-50(55-52)41-28-39(43-24-25-53-51-44-19-9-7-17-37(44)31-48(43)51)27-40(29-41)47-30-36-16-6-8-18-42(36)45-20-10-11-21-46(45)47/h1-30,32H,31H2.
What are the key properties of 4-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-5H-indeno[1,2-b]pyridine?
4-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-5H-indeno[1,2-b]pyridine has a molecular weight of 699.86 g/mol, XLogP of 13.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-5H-indeno[1,2-b]pyridine is sourced from PubChem (CID 139406418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).