1-bromo-9,9-dihexyl-10-(4-pyridin-2-ylphenyl)acridine

C36H41BrN2 — CID 174799636

IUPAC1-bromo-9,9-dihexyl-10-(4-pyridin-2-ylphenyl)acridine
SMILESCCCCCCC1(CCCCCC)c2ccccc2N(c2ccc(-c3ccccn3)cc2)c2cccc(Br)c21
InChIInChI=1S/C36H41BrN2/c1-3-5-7-12-25-36(26-13-8-6-4-2)30-16-9-10-19-33(30)39(34-20-15-17-31(37)35(34)36)29-23-21-28(22-24-29)32-18-11-14-27-38-32/h9-11,14-24,27H,3-8,12-13,25-26H2,1-2H3
InChIKeyOZBPISNLKHWHBF-UHFFFAOYSA-N
MW581.64 g/mol
LogP11.52
Rot. Bonds12

About 1-bromo-9,9-dihexyl-10-(4-pyridin-2-ylphenyl)acridine

1-bromo-9,9-dihexyl-10-(4-pyridin-2-ylphenyl)acridine (PubChem CID 174799636) has the molecular formula C36H41BrN2 and a molecular weight of 581.64 g/mol. Its IUPAC name is 1-bromo-9,9-dihexyl-10-(4-pyridin-2-ylphenyl)acridine.

Molecular Properties

Compound Name1-bromo-9,9-dihexyl-10-(4-pyridin-2-ylphenyl)acridine
PubChem CID174799636
Molecular FormulaC36H41BrN2
Molecular Weight581.64 g/mol
Exact Mass580.25
IUPAC Name1-bromo-9,9-dihexyl-10-(4-pyridin-2-ylphenyl)acridine
SMILESCCCCCCC1(CCCCCC)c2ccccc2N(c2ccc(-c3ccccn3)cc2)c2cccc(Br)c21
InChIInChI=1S/C36H41BrN2/c1-3-5-7-12-25-36(26-13-8-6-4-2)30-16-9-10-19-33(30)39(34-20-15-17-31(37)35(34)36)29-23-21-28(22-24-29)32-18-11-14-27-38-32/h9-11,14-24,27H,3-8,12-13,25-26H2,1-2H3
InChIKeyOZBPISNLKHWHBF-UHFFFAOYSA-N
XLogP11.52
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-9,9-dihexyl-10-(4-pyridin-2-ylphenyl)acridine?
The IUPAC name of 1-bromo-9,9-dihexyl-10-(4-pyridin-2-ylphenyl)acridine (CID 174799636) is 1-bromo-9,9-dihexyl-10-(4-pyridin-2-ylphenyl)acridine.
What is the SMILES notation for 1-bromo-9,9-dihexyl-10-(4-pyridin-2-ylphenyl)acridine?
The canonical SMILES for 1-bromo-9,9-dihexyl-10-(4-pyridin-2-ylphenyl)acridine is CCCCCCC1(CCCCCC)c2ccccc2N(c2ccc(-c3ccccn3)cc2)c2cccc(Br)c21.
What is the InChIKey of 1-bromo-9,9-dihexyl-10-(4-pyridin-2-ylphenyl)acridine?
The InChIKey is OZBPISNLKHWHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41BrN2/c1-3-5-7-12-25-36(26-13-8-6-4-2)30-16-9-10-19-33(30)39(34-20-15-17-31(37)35(34)36)29-23-21-28(22-24-29)32-18-11-14-27-38-32/h9-11,14-24,27H,3-8,12-13,25-26H2,1-2H3.
What are the key properties of 1-bromo-9,9-dihexyl-10-(4-pyridin-2-ylphenyl)acridine?
1-bromo-9,9-dihexyl-10-(4-pyridin-2-ylphenyl)acridine has a molecular weight of 581.64 g/mol, XLogP of 11.52, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-9,9-dihexyl-10-(4-pyridin-2-ylphenyl)acridine is sourced from PubChem (CID 174799636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).