bis[5-(dimethylamino)-2,2-dimethylpentyl] fluoranthene-3,9-dicarboxylate

C36H48N2O4 — CID 515662

IUPACbis[5-(dimethylamino)-2,2-dimethylpentyl] fluoranthene-3,9-dicarboxylate
SMILESCN(C)CCCC(C)(C)COC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCC(C)(C)CCCN(C)C)c3cccc-2c13
InChIInChI=1S/C36H48N2O4/c1-35(2,18-10-20-37(5)6)23-41-33(39)25-14-15-26-27-12-9-13-28-30(17-16-29(32(27)28)31(26)22-25)34(40)42-24-36(3,4)19-11-21-38(7)8/h9,12-17,22H,10-11,18-21,23-24H2,1-8H3
InChIKeyDRJNYJRDSQEEQX-UHFFFAOYSA-N
MW572.79 g/mol
LogP7.54
Rot. Bonds14

About bis[5-(dimethylamino)-2,2-dimethylpentyl] fluoranthene-3,9-dicarboxylate

bis[5-(dimethylamino)-2,2-dimethylpentyl] fluoranthene-3,9-dicarboxylate (PubChem CID 515662) has the molecular formula C36H48N2O4 and a molecular weight of 572.79 g/mol. Its IUPAC name is bis[5-(dimethylamino)-2,2-dimethylpentyl] fluoranthene-3,9-dicarboxylate.

Molecular Properties

Compound Namebis[5-(dimethylamino)-2,2-dimethylpentyl] fluoranthene-3,9-dicarboxylate
PubChem CID515662
Molecular FormulaC36H48N2O4
Molecular Weight572.79 g/mol
Exact Mass572.36
IUPAC Namebis[5-(dimethylamino)-2,2-dimethylpentyl] fluoranthene-3,9-dicarboxylate
SMILESCN(C)CCCC(C)(C)COC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCC(C)(C)CCCN(C)C)c3cccc-2c13
InChIInChI=1S/C36H48N2O4/c1-35(2,18-10-20-37(5)6)23-41-33(39)25-14-15-26-27-12-9-13-28-30(17-16-29(32(27)28)31(26)22-25)34(40)42-24-36(3,4)19-11-21-38(7)8/h9,12-17,22H,10-11,18-21,23-24H2,1-8H3
InChIKeyDRJNYJRDSQEEQX-UHFFFAOYSA-N
XLogP7.54
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.79
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis[5-(dimethylamino)-2,2-dimethylpentyl] fluoranthene-3,9-dicarboxylate?
The IUPAC name of bis[5-(dimethylamino)-2,2-dimethylpentyl] fluoranthene-3,9-dicarboxylate (CID 515662) is bis[5-(dimethylamino)-2,2-dimethylpentyl] fluoranthene-3,9-dicarboxylate.
What is the SMILES notation for bis[5-(dimethylamino)-2,2-dimethylpentyl] fluoranthene-3,9-dicarboxylate?
The canonical SMILES for bis[5-(dimethylamino)-2,2-dimethylpentyl] fluoranthene-3,9-dicarboxylate is CN(C)CCCC(C)(C)COC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCC(C)(C)CCCN(C)C)c3cccc-2c13.
What is the InChIKey of bis[5-(dimethylamino)-2,2-dimethylpentyl] fluoranthene-3,9-dicarboxylate?
The InChIKey is DRJNYJRDSQEEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O4/c1-35(2,18-10-20-37(5)6)23-41-33(39)25-14-15-26-27-12-9-13-28-30(17-16-29(32(27)28)31(26)22-25)34(40)42-24-36(3,4)19-11-21-38(7)8/h9,12-17,22H,10-11,18-21,23-24H2,1-8H3.
What are the key properties of bis[5-(dimethylamino)-2,2-dimethylpentyl] fluoranthene-3,9-dicarboxylate?
bis[5-(dimethylamino)-2,2-dimethylpentyl] fluoranthene-3,9-dicarboxylate has a molecular weight of 572.79 g/mol, XLogP of 7.54, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-(dimethylamino)-2,2-dimethylpentyl] fluoranthene-3,9-dicarboxylate is sourced from PubChem (CID 515662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).