2,7-dibromo-9,9-dibutyl-10-hexylacridine

C27H37Br2N — CID 68763521

IUPAC2,7-dibromo-9,9-dibutyl-10-hexylacridine
SMILESCCCCCCN1c2ccc(Br)cc2C(CCCC)(CCCC)c2cc(Br)ccc21
InChIInChI=1S/C27H37Br2N/c1-4-7-10-11-18-30-25-14-12-21(28)19-23(25)27(16-8-5-2,17-9-6-3)24-20-22(29)13-15-26(24)30/h12-15,19-20H,4-11,16-18H2,1-3H3
InChIKeyQYNLAZSJPNBCKB-UHFFFAOYSA-N
MW535.41 g/mol
LogP9.91
Rot. Bonds11

About 2,7-dibromo-9,9-dibutyl-10-hexylacridine

2,7-dibromo-9,9-dibutyl-10-hexylacridine (PubChem CID 68763521) has the molecular formula C27H37Br2N and a molecular weight of 535.41 g/mol. Its IUPAC name is 2,7-dibromo-9,9-dibutyl-10-hexylacridine.

Molecular Properties

Compound Name2,7-dibromo-9,9-dibutyl-10-hexylacridine
PubChem CID68763521
Molecular FormulaC27H37Br2N
Molecular Weight535.41 g/mol
Exact Mass533.13
IUPAC Name2,7-dibromo-9,9-dibutyl-10-hexylacridine
SMILESCCCCCCN1c2ccc(Br)cc2C(CCCC)(CCCC)c2cc(Br)ccc21
InChIInChI=1S/C27H37Br2N/c1-4-7-10-11-18-30-25-14-12-21(28)19-23(25)27(16-8-5-2,17-9-6-3)24-20-22(29)13-15-26(24)30/h12-15,19-20H,4-11,16-18H2,1-3H3
InChIKeyQYNLAZSJPNBCKB-UHFFFAOYSA-N
XLogP9.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.41
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,7-dibromo-9,9-dibutyl-10-hexylacridine?
The IUPAC name of 2,7-dibromo-9,9-dibutyl-10-hexylacridine (CID 68763521) is 2,7-dibromo-9,9-dibutyl-10-hexylacridine.
What is the SMILES notation for 2,7-dibromo-9,9-dibutyl-10-hexylacridine?
The canonical SMILES for 2,7-dibromo-9,9-dibutyl-10-hexylacridine is CCCCCCN1c2ccc(Br)cc2C(CCCC)(CCCC)c2cc(Br)ccc21.
What is the InChIKey of 2,7-dibromo-9,9-dibutyl-10-hexylacridine?
The InChIKey is QYNLAZSJPNBCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37Br2N/c1-4-7-10-11-18-30-25-14-12-21(28)19-23(25)27(16-8-5-2,17-9-6-3)24-20-22(29)13-15-26(24)30/h12-15,19-20H,4-11,16-18H2,1-3H3.
What are the key properties of 2,7-dibromo-9,9-dibutyl-10-hexylacridine?
2,7-dibromo-9,9-dibutyl-10-hexylacridine has a molecular weight of 535.41 g/mol, XLogP of 9.91, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9,9-dibutyl-10-hexylacridine is sourced from PubChem (CID 68763521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).