2-(4-pyridin-4-ylphenyl)pyrene-1,6-diamine

C27H19N3 — CID 174745576

IUPAC2-(4-pyridin-4-ylphenyl)pyrene-1,6-diamine
SMILESNc1ccc2ccc3c(N)c(-c4ccc(-c5ccncc5)cc4)cc4ccc1c2c43
InChIInChI=1S/C27H19N3/c28-24-10-7-19-5-9-22-26-20(6-8-21(24)25(19)26)15-23(27(22)29)18-3-1-16(2-4-18)17-11-13-30-14-12-17/h1-15H,28-29H2
InChIKeyPSFGTAVFKWLPEB-UHFFFAOYSA-N
MW385.47 g/mol
LogP6.48
Rot. Bonds2

About 2-(4-pyridin-4-ylphenyl)pyrene-1,6-diamine

2-(4-pyridin-4-ylphenyl)pyrene-1,6-diamine (PubChem CID 174745576) has the molecular formula C27H19N3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-(4-pyridin-4-ylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name2-(4-pyridin-4-ylphenyl)pyrene-1,6-diamine
PubChem CID174745576
Molecular FormulaC27H19N3
Molecular Weight385.47 g/mol
Exact Mass385.16
IUPAC Name2-(4-pyridin-4-ylphenyl)pyrene-1,6-diamine
SMILESNc1ccc2ccc3c(N)c(-c4ccc(-c5ccncc5)cc4)cc4ccc1c2c43
InChIInChI=1S/C27H19N3/c28-24-10-7-19-5-9-22-26-20(6-8-21(24)25(19)26)15-23(27(22)29)18-3-1-16(2-4-18)17-11-13-30-14-12-17/h1-15H,28-29H2
InChIKeyPSFGTAVFKWLPEB-UHFFFAOYSA-N
XLogP6.48
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-pyridin-4-ylphenyl)pyrene-1,6-diamine 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

2,6-diphenyl-4-pyridin-4-ylaniline
CID 11209480
4-(7-phenyl-3-pyridin-4-ylpyren-1-yl)pyridine
CID 58028964
pyren-1-amine
CID 15352
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264041
2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130263646
pyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine
CID 175402648
5-methylpyren-1-amine
CID 23131220
4-(4-benzo[c]phenanthren-5-ylphenyl)-6-phenyl-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264174
2-(4-naphthalen-1-ylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
CID 130264412
4-[10-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)anthracen-9-yl]pyridine
CID 167411574
3,5-dipyridin-4-ylpyridin-4-amine
CID 46315281
6-pyridin-4-yl-1H-indazol-3-amine;hydrochloride
CID 53317179

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-4-ylphenyl)pyrene-1,6-diamine?
The IUPAC name of 2-(4-pyridin-4-ylphenyl)pyrene-1,6-diamine (CID 174745576) is 2-(4-pyridin-4-ylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 2-(4-pyridin-4-ylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 2-(4-pyridin-4-ylphenyl)pyrene-1,6-diamine is Nc1ccc2ccc3c(N)c(-c4ccc(-c5ccncc5)cc4)cc4ccc1c2c43.
What is the InChIKey of 2-(4-pyridin-4-ylphenyl)pyrene-1,6-diamine?
The InChIKey is PSFGTAVFKWLPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3/c28-24-10-7-19-5-9-22-26-20(6-8-21(24)25(19)26)15-23(27(22)29)18-3-1-16(2-4-18)17-11-13-30-14-12-17/h1-15H,28-29H2.
What are the key properties of 2-(4-pyridin-4-ylphenyl)pyrene-1,6-diamine?
2-(4-pyridin-4-ylphenyl)pyrene-1,6-diamine has a molecular weight of 385.47 g/mol, XLogP of 6.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-4-ylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 174745576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).