4-pyren-1-ylbutyl 2-methyl-4-phenyl-6-pyridin-4-ylheptanoate

C39H39NO2 — CID 123597852

IUPAC4-pyren-1-ylbutyl 2-methyl-4-phenyl-6-pyridin-4-ylheptanoate
SMILESCC(CC(CC(C)c1ccncc1)c1ccccc1)C(=O)OCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C39H39NO2/c1-27(29-20-22-40-23-21-29)25-35(30-9-4-3-5-10-30)26-28(2)39(41)42-24-7-6-11-31-14-15-34-17-16-32-12-8-13-33-18-19-36(31)38(34)37(32)33/h3-5,8-10,12-23,27-28,35H,6-7,11,24-26H2,1-2H3
InChIKeyGQSBKSPFGPFTCP-UHFFFAOYSA-N
MW553.75 g/mol
LogP9.85
Rot. Bonds12

About 4-pyren-1-ylbutyl 2-methyl-4-phenyl-6-pyridin-4-ylheptanoate

4-pyren-1-ylbutyl 2-methyl-4-phenyl-6-pyridin-4-ylheptanoate (PubChem CID 123597852) has the molecular formula C39H39NO2 and a molecular weight of 553.75 g/mol. Its IUPAC name is 4-pyren-1-ylbutyl 2-methyl-4-phenyl-6-pyridin-4-ylheptanoate.

Molecular Properties

Compound Name4-pyren-1-ylbutyl 2-methyl-4-phenyl-6-pyridin-4-ylheptanoate
PubChem CID123597852
Molecular FormulaC39H39NO2
Molecular Weight553.75 g/mol
Exact Mass553.30
IUPAC Name4-pyren-1-ylbutyl 2-methyl-4-phenyl-6-pyridin-4-ylheptanoate
SMILESCC(CC(CC(C)c1ccncc1)c1ccccc1)C(=O)OCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C39H39NO2/c1-27(29-20-22-40-23-21-29)25-35(30-9-4-3-5-10-30)26-28(2)39(41)42-24-7-6-11-31-14-15-34-17-16-32-12-8-13-33-18-19-36(31)38(34)37(32)33/h3-5,8-10,12-23,27-28,35H,6-7,11,24-26H2,1-2H3
InChIKeyGQSBKSPFGPFTCP-UHFFFAOYSA-N
XLogP9.85
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 59.85
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-pyren-1-ylbutyl 2-methyl-4-phenyl-6-pyridin-4-ylheptanoate?
The IUPAC name of 4-pyren-1-ylbutyl 2-methyl-4-phenyl-6-pyridin-4-ylheptanoate (CID 123597852) is 4-pyren-1-ylbutyl 2-methyl-4-phenyl-6-pyridin-4-ylheptanoate.
What is the SMILES notation for 4-pyren-1-ylbutyl 2-methyl-4-phenyl-6-pyridin-4-ylheptanoate?
The canonical SMILES for 4-pyren-1-ylbutyl 2-methyl-4-phenyl-6-pyridin-4-ylheptanoate is CC(CC(CC(C)c1ccncc1)c1ccccc1)C(=O)OCCCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 4-pyren-1-ylbutyl 2-methyl-4-phenyl-6-pyridin-4-ylheptanoate?
The InChIKey is GQSBKSPFGPFTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39NO2/c1-27(29-20-22-40-23-21-29)25-35(30-9-4-3-5-10-30)26-28(2)39(41)42-24-7-6-11-31-14-15-34-17-16-32-12-8-13-33-18-19-36(31)38(34)37(32)33/h3-5,8-10,12-23,27-28,35H,6-7,11,24-26H2,1-2H3.
What are the key properties of 4-pyren-1-ylbutyl 2-methyl-4-phenyl-6-pyridin-4-ylheptanoate?
4-pyren-1-ylbutyl 2-methyl-4-phenyl-6-pyridin-4-ylheptanoate has a molecular weight of 553.75 g/mol, XLogP of 9.85, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyren-1-ylbutyl 2-methyl-4-phenyl-6-pyridin-4-ylheptanoate is sourced from PubChem (CID 123597852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).