2-(4,5-dihydropyren-1-yl)-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline

C39H25N3 — CID 163653713

IUPAC2-(4,5-dihydropyren-1-yl)-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline
SMILESc1cncc(-c2ccc(-c3ccc4ccc5ccc(-c6ccc7c8c6ccc6cccc(c68)CC7)nc5c4n3)cc2)c1
InChIInChI=1S/C39H25N3/c1-3-26-10-11-28-14-18-32(33-19-15-27(4-1)36(26)37(28)33)35-21-17-30-13-12-29-16-20-34(41-38(29)39(30)42-35)25-8-6-24(7-9-25)31-5-2-22-40-23-31/h1-9,12-23H,10-11H2
InChIKeyIOKDVJLMGGILBQ-UHFFFAOYSA-N
MW535.65 g/mol
LogP9.58
Rot. Bonds3

About 2-(4,5-dihydropyren-1-yl)-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline

2-(4,5-dihydropyren-1-yl)-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline (PubChem CID 163653713) has the molecular formula C39H25N3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-(4,5-dihydropyren-1-yl)-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(4,5-dihydropyren-1-yl)-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline
PubChem CID163653713
Molecular FormulaC39H25N3
Molecular Weight535.65 g/mol
Exact Mass535.20
IUPAC Name2-(4,5-dihydropyren-1-yl)-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline
SMILESc1cncc(-c2ccc(-c3ccc4ccc5ccc(-c6ccc7c8c6ccc6cccc(c68)CC7)nc5c4n3)cc2)c1
InChIInChI=1S/C39H25N3/c1-3-26-10-11-28-14-18-32(33-19-15-27(4-1)36(26)37(28)33)35-21-17-30-13-12-29-16-20-34(41-38(29)39(30)42-35)25-8-6-24(7-9-25)31-5-2-22-40-23-31/h1-9,12-23H,10-11H2
InChIKeyIOKDVJLMGGILBQ-UHFFFAOYSA-N
XLogP9.58
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4,5-dihydropyren-1-yl)-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline 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

2-fluoranthen-3-yl-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline
CID 134167339
2-pyridin-3-yl-9-[6-(4-pyridin-2-ylphenyl)pyren-1-yl]-1,10-phenanthroline
CID 134167800
2-[4-(2,6-dipyridin-3-yl-4-pyridinyl)phenyl]-9-fluoranthen-3-yl-1,10-phenanthroline
CID 134167395
2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 134596590
2-(4-benzo[h]quinolin-2-ylphenyl)-9-pyren-1-yl-1,10-phenanthroline
CID 134167553
2-phenyl-9-(6-pyren-1-yl-2-pyridinyl)-1,10-phenanthroline
CID 121277741
2-pyridin-3-yl-9-(6-quinolin-3-ylpyren-1-yl)-1,10-phenanthroline
CID 134167770
2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 121460965
3-pyren-1-ylpyridine
CID 58924967
4-(4-fluorophenyl)-6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130264047
N-phenyl-N-[6-[9-(4-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]pyren-1-yl]pyridin-3-amine
CID 134167842
8-[4-[6-[4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-6-quinolin-8-yl-1,3,5-triazin-2-yl]quinoline
CID 146230730

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydropyren-1-yl)-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 2-(4,5-dihydropyren-1-yl)-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline (CID 163653713) is 2-(4,5-dihydropyren-1-yl)-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 2-(4,5-dihydropyren-1-yl)-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 2-(4,5-dihydropyren-1-yl)-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline is c1cncc(-c2ccc(-c3ccc4ccc5ccc(-c6ccc7c8c6ccc6cccc(c68)CC7)nc5c4n3)cc2)c1.
What is the InChIKey of 2-(4,5-dihydropyren-1-yl)-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline?
The InChIKey is IOKDVJLMGGILBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3/c1-3-26-10-11-28-14-18-32(33-19-15-27(4-1)36(26)37(28)33)35-21-17-30-13-12-29-16-20-34(41-38(29)39(30)42-35)25-8-6-24(7-9-25)31-5-2-22-40-23-31/h1-9,12-23H,10-11H2.
What are the key properties of 2-(4,5-dihydropyren-1-yl)-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline?
2-(4,5-dihydropyren-1-yl)-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline has a molecular weight of 535.65 g/mol, XLogP of 9.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydropyren-1-yl)-9-(4-pyridin-3-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 163653713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).