4,6-bis[(1Z)-buta-1,3-dienyl]-3-methylacridine

C22H19N — CID 126733664

IUPAC4,6-bis[(1Z)-buta-1,3-dienyl]-3-methylacridine
SMILESC=C/C=C\c1ccc2cc3ccc(C)c(/C=C\C=C)c3nc2c1
InChIInChI=1S/C22H19N/c1-4-6-8-17-11-13-18-15-19-12-10-16(3)20(9-7-5-2)22(19)23-21(18)14-17/h4-15H,1-2H2,3H3/b8-6-,9-7-
InChIKeySOMUEZBYEQMBAN-VRHVFUOLSA-N
MW297.40 g/mol
LogP6.09
Rot. Bonds4

About 4,6-bis[(1Z)-buta-1,3-dienyl]-3-methylacridine

4,6-bis[(1Z)-buta-1,3-dienyl]-3-methylacridine (PubChem CID 126733664) has the molecular formula C22H19N and a molecular weight of 297.40 g/mol. Its IUPAC name is 4,6-bis[(1Z)-buta-1,3-dienyl]-3-methylacridine.

Molecular Properties

Compound Name4,6-bis[(1Z)-buta-1,3-dienyl]-3-methylacridine
PubChem CID126733664
Molecular FormulaC22H19N
Molecular Weight297.40 g/mol
Exact Mass297.15
IUPAC Name4,6-bis[(1Z)-buta-1,3-dienyl]-3-methylacridine
SMILESC=C/C=C\c1ccc2cc3ccc(C)c(/C=C\C=C)c3nc2c1
InChIInChI=1S/C22H19N/c1-4-6-8-17-11-13-18-15-19-12-10-16(3)20(9-7-5-2)22(19)23-21(18)14-17/h4-15H,1-2H2,3H3/b8-6-,9-7-
InChIKeySOMUEZBYEQMBAN-VRHVFUOLSA-N
XLogP6.09
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.40
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[(1Z)-buta-1,3-dienyl]-3-methylacridine?
The IUPAC name of 4,6-bis[(1Z)-buta-1,3-dienyl]-3-methylacridine (CID 126733664) is 4,6-bis[(1Z)-buta-1,3-dienyl]-3-methylacridine.
What is the SMILES notation for 4,6-bis[(1Z)-buta-1,3-dienyl]-3-methylacridine?
The canonical SMILES for 4,6-bis[(1Z)-buta-1,3-dienyl]-3-methylacridine is C=C/C=C\c1ccc2cc3ccc(C)c(/C=C\C=C)c3nc2c1.
What is the InChIKey of 4,6-bis[(1Z)-buta-1,3-dienyl]-3-methylacridine?
The InChIKey is SOMUEZBYEQMBAN-VRHVFUOLSA-N. The full InChI is InChI=1S/C22H19N/c1-4-6-8-17-11-13-18-15-19-12-10-16(3)20(9-7-5-2)22(19)23-21(18)14-17/h4-15H,1-2H2,3H3/b8-6-,9-7-.
What are the key properties of 4,6-bis[(1Z)-buta-1,3-dienyl]-3-methylacridine?
4,6-bis[(1Z)-buta-1,3-dienyl]-3-methylacridine has a molecular weight of 297.40 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[(1Z)-buta-1,3-dienyl]-3-methylacridine is sourced from PubChem (CID 126733664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).