3-(1-dodecyl-2,3-dipyridin-3-ylpyren-4-yl)pyridine

C43H43N3 — CID 87695237

IUPAC3-(1-dodecyl-2,3-dipyridin-3-ylpyren-4-yl)pyridine
SMILESCCCCCCCCCCCCc1c(-c2cccnc2)c(-c2cccnc2)c2c(-c3cccnc3)cc3cccc4ccc1c2c43
InChIInChI=1S/C43H43N3/c1-2-3-4-5-6-7-8-9-10-11-21-36-37-23-22-31-16-12-17-32-27-38(33-18-13-24-44-28-33)43(42(37)39(31)32)41(35-20-15-26-46-30-35)40(36)34-19-14-25-45-29-34/h12-20,22-30H,2-11,21H2,1H3
InChIKeyVJTZMRLUEWJRTL-UHFFFAOYSA-N
MW601.84 g/mol
LogP12.23
Rot. Bonds14

About 3-(1-dodecyl-2,3-dipyridin-3-ylpyren-4-yl)pyridine

3-(1-dodecyl-2,3-dipyridin-3-ylpyren-4-yl)pyridine (PubChem CID 87695237) has the molecular formula C43H43N3 and a molecular weight of 601.84 g/mol. Its IUPAC name is 3-(1-dodecyl-2,3-dipyridin-3-ylpyren-4-yl)pyridine.

Molecular Properties

Compound Name3-(1-dodecyl-2,3-dipyridin-3-ylpyren-4-yl)pyridine
PubChem CID87695237
Molecular FormulaC43H43N3
Molecular Weight601.84 g/mol
Exact Mass601.35
IUPAC Name3-(1-dodecyl-2,3-dipyridin-3-ylpyren-4-yl)pyridine
SMILESCCCCCCCCCCCCc1c(-c2cccnc2)c(-c2cccnc2)c2c(-c3cccnc3)cc3cccc4ccc1c2c43
InChIInChI=1S/C43H43N3/c1-2-3-4-5-6-7-8-9-10-11-21-36-37-23-22-31-16-12-17-32-27-38(33-18-13-24-44-28-33)43(42(37)39(31)32)41(35-20-15-26-46-30-35)40(36)34-19-14-25-45-29-34/h12-20,22-30H,2-11,21H2,1H3
InChIKeyVJTZMRLUEWJRTL-UHFFFAOYSA-N
XLogP12.23
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.84
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1-dodecyl-2,3-dipyridin-3-ylpyren-4-yl)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

3-(Naphthalen-2-yl)pyridine
CID 11845485
6-(4-Methylpyridin-3-yl)-2-naphthonitrile
CID 25034343
1-methyl-4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium
CID 5758582
3-(1,2-Dihydroacenaphthylen-3-yl)pyridine
CID 11586681
6-Pyridin-3-yl-2-naphthonitrile
CID 11601068
4-[6-(4-Fluorophenyl)-3,4-dihydronaphthalen-1-yl]pyridine
CID 25033735
3-(3-Benzylnaphthalen-2-yl)pyridine
CID 25130517
3-(5,6,7,8-Tetrahydronaphthalen-2-yl)pyridine
CID 25180303
1-(2-(1-Benzylpiperidin-4-yl)ethyl)isoquinoline
CID 9996767
Hedaquinium Chloride
CID 20304
4-(1-Naphthylvinyl)pyridine hydrochloride, trans-
CID 6445245
4-(2-(1-Naphthalenyl)ethenyl)pyridine
CID 5475238

Frequently Asked Questions

What is the IUPAC name of 3-(1-dodecyl-2,3-dipyridin-3-ylpyren-4-yl)pyridine?
The IUPAC name of 3-(1-dodecyl-2,3-dipyridin-3-ylpyren-4-yl)pyridine (CID 87695237) is 3-(1-dodecyl-2,3-dipyridin-3-ylpyren-4-yl)pyridine.
What is the SMILES notation for 3-(1-dodecyl-2,3-dipyridin-3-ylpyren-4-yl)pyridine?
The canonical SMILES for 3-(1-dodecyl-2,3-dipyridin-3-ylpyren-4-yl)pyridine is CCCCCCCCCCCCc1c(-c2cccnc2)c(-c2cccnc2)c2c(-c3cccnc3)cc3cccc4ccc1c2c43.
What is the InChIKey of 3-(1-dodecyl-2,3-dipyridin-3-ylpyren-4-yl)pyridine?
The InChIKey is VJTZMRLUEWJRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43N3/c1-2-3-4-5-6-7-8-9-10-11-21-36-37-23-22-31-16-12-17-32-27-38(33-18-13-24-44-28-33)43(42(37)39(31)32)41(35-20-15-26-46-30-35)40(36)34-19-14-25-45-29-34/h12-20,22-30H,2-11,21H2,1H3.
What are the key properties of 3-(1-dodecyl-2,3-dipyridin-3-ylpyren-4-yl)pyridine?
3-(1-dodecyl-2,3-dipyridin-3-ylpyren-4-yl)pyridine has a molecular weight of 601.84 g/mol, XLogP of 12.23, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-dodecyl-2,3-dipyridin-3-ylpyren-4-yl)pyridine is sourced from PubChem (CID 87695237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).