4-(4-pyren-1-ylphenyl)piperidine

C27H23N — CID 146643181

IUPAC4-(4-pyren-1-ylphenyl)piperidine
SMILESc1cc2ccc3ccc(-c4ccc(C5CCNCC5)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C27H23N/c1-2-21-8-9-23-10-12-24(25-13-11-22(3-1)26(21)27(23)25)20-6-4-18(5-7-20)19-14-16-28-17-15-19/h1-13,19,28H,14-17H2
InChIKeyCMZREAYXGXJJJB-UHFFFAOYSA-N
MW361.49 g/mol
LogP6.72
Rot. Bonds2

About 4-(4-pyren-1-ylphenyl)piperidine

4-(4-pyren-1-ylphenyl)piperidine (PubChem CID 146643181) has the molecular formula C27H23N and a molecular weight of 361.49 g/mol. Its IUPAC name is 4-(4-pyren-1-ylphenyl)piperidine.

Molecular Properties

Compound Name4-(4-pyren-1-ylphenyl)piperidine
PubChem CID146643181
Molecular FormulaC27H23N
Molecular Weight361.49 g/mol
Exact Mass361.18
IUPAC Name4-(4-pyren-1-ylphenyl)piperidine
SMILESc1cc2ccc3ccc(-c4ccc(C5CCNCC5)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C27H23N/c1-2-21-8-9-23-10-12-24(25-13-11-22(3-1)26(21)27(23)25)20-6-4-18(5-7-20)19-14-16-28-17-15-19/h1-13,19,28H,14-17H2
InChIKeyCMZREAYXGXJJJB-UHFFFAOYSA-N
XLogP6.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(4-pyren-1-ylphenyl)piperidine?
The IUPAC name of 4-(4-pyren-1-ylphenyl)piperidine (CID 146643181) is 4-(4-pyren-1-ylphenyl)piperidine.
What is the SMILES notation for 4-(4-pyren-1-ylphenyl)piperidine?
The canonical SMILES for 4-(4-pyren-1-ylphenyl)piperidine is c1cc2ccc3ccc(-c4ccc(C5CCNCC5)cc4)c4ccc(c1)c2c34.
What is the InChIKey of 4-(4-pyren-1-ylphenyl)piperidine?
The InChIKey is CMZREAYXGXJJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N/c1-2-21-8-9-23-10-12-24(25-13-11-22(3-1)26(21)27(23)25)20-6-4-18(5-7-20)19-14-16-28-17-15-19/h1-13,19,28H,14-17H2.
What are the key properties of 4-(4-pyren-1-ylphenyl)piperidine?
4-(4-pyren-1-ylphenyl)piperidine has a molecular weight of 361.49 g/mol, XLogP of 6.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyren-1-ylphenyl)piperidine is sourced from PubChem (CID 146643181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).