3,5-bis(anthracen-9-ylmethylidene)-1-propylpiperidin-4-one

C38H31NO — CID 3112975

IUPAC3,5-bis(anthracen-9-ylmethylidene)-1-propylpiperidin-4-one
SMILESCCCN1CC(=Cc2c3ccccc3cc3ccccc23)C(=O)C(=Cc2c3ccccc3cc3ccccc23)C1
InChIInChI=1S/C38H31NO/c1-2-19-39-24-30(22-36-32-15-7-3-11-26(32)20-27-12-4-8-16-33(27)36)38(40)31(25-39)23-37-34-17-9-5-13-28(34)21-29-14-6-10-18-35(29)37/h3-18,20-23H,2,19,24-25H2,1H3
InChIKeyCDFDORIEIAXVKE-UHFFFAOYSA-N
MW517.67 g/mol
LogP9.06
Rot. Bonds4

About 3,5-bis(anthracen-9-ylmethylidene)-1-propylpiperidin-4-one

3,5-bis(anthracen-9-ylmethylidene)-1-propylpiperidin-4-one (PubChem CID 3112975) has the molecular formula C38H31NO and a molecular weight of 517.67 g/mol. Its IUPAC name is 3,5-bis(anthracen-9-ylmethylidene)-1-propylpiperidin-4-one.

Molecular Properties

Compound Name3,5-bis(anthracen-9-ylmethylidene)-1-propylpiperidin-4-one
PubChem CID3112975
Molecular FormulaC38H31NO
Molecular Weight517.67 g/mol
Exact Mass517.24
IUPAC Name3,5-bis(anthracen-9-ylmethylidene)-1-propylpiperidin-4-one
SMILESCCCN1CC(=Cc2c3ccccc3cc3ccccc23)C(=O)C(=Cc2c3ccccc3cc3ccccc23)C1
InChIInChI=1S/C38H31NO/c1-2-19-39-24-30(22-36-32-15-7-3-11-26(32)20-27-12-4-8-16-33(27)36)38(40)31(25-39)23-37-34-17-9-5-13-28(34)21-29-14-6-10-18-35(29)37/h3-18,20-23H,2,19,24-25H2,1H3
InChIKeyCDFDORIEIAXVKE-UHFFFAOYSA-N
XLogP9.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(anthracen-9-ylmethylidene)-1-propylpiperidin-4-one?
The IUPAC name of 3,5-bis(anthracen-9-ylmethylidene)-1-propylpiperidin-4-one (CID 3112975) is 3,5-bis(anthracen-9-ylmethylidene)-1-propylpiperidin-4-one.
What is the SMILES notation for 3,5-bis(anthracen-9-ylmethylidene)-1-propylpiperidin-4-one?
The canonical SMILES for 3,5-bis(anthracen-9-ylmethylidene)-1-propylpiperidin-4-one is CCCN1CC(=Cc2c3ccccc3cc3ccccc23)C(=O)C(=Cc2c3ccccc3cc3ccccc23)C1.
What is the InChIKey of 3,5-bis(anthracen-9-ylmethylidene)-1-propylpiperidin-4-one?
The InChIKey is CDFDORIEIAXVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31NO/c1-2-19-39-24-30(22-36-32-15-7-3-11-26(32)20-27-12-4-8-16-33(27)36)38(40)31(25-39)23-37-34-17-9-5-13-28(34)21-29-14-6-10-18-35(29)37/h3-18,20-23H,2,19,24-25H2,1H3.
What are the key properties of 3,5-bis(anthracen-9-ylmethylidene)-1-propylpiperidin-4-one?
3,5-bis(anthracen-9-ylmethylidene)-1-propylpiperidin-4-one has a molecular weight of 517.67 g/mol, XLogP of 9.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(anthracen-9-ylmethylidene)-1-propylpiperidin-4-one is sourced from PubChem (CID 3112975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).