bis[2-(diethylamino)ethyl] fluoranthene-3,9-dicarboxylate

C30H36N2O4 — CID 515651

IUPACbis[2-(diethylamino)ethyl] fluoranthene-3,9-dicarboxylate
SMILESCCN(CC)CCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCN(CC)CC)c3cccc-2c13
InChIInChI=1S/C30H36N2O4/c1-5-31(6-2)16-18-35-29(33)21-12-13-22-23-10-9-11-24-26(15-14-25(28(23)24)27(22)20-21)30(34)36-19-17-32(7-3)8-4/h9-15,20H,5-8,16-19H2,1-4H3
InChIKeyHFPRWGLZMRBTOP-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.48
Rot. Bonds12

About bis[2-(diethylamino)ethyl] fluoranthene-3,9-dicarboxylate

bis[2-(diethylamino)ethyl] fluoranthene-3,9-dicarboxylate (PubChem CID 515651) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is bis[2-(diethylamino)ethyl] fluoranthene-3,9-dicarboxylate.

Molecular Properties

Compound Namebis[2-(diethylamino)ethyl] fluoranthene-3,9-dicarboxylate
PubChem CID515651
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Namebis[2-(diethylamino)ethyl] fluoranthene-3,9-dicarboxylate
SMILESCCN(CC)CCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCN(CC)CC)c3cccc-2c13
InChIInChI=1S/C30H36N2O4/c1-5-31(6-2)16-18-35-29(33)21-12-13-22-23-10-9-11-24-26(15-14-25(28(23)24)27(22)20-21)30(34)36-19-17-32(7-3)8-4/h9-15,20H,5-8,16-19H2,1-4H3
InChIKeyHFPRWGLZMRBTOP-UHFFFAOYSA-N
XLogP5.48
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 1218387
3-[2-[3-(Anthracene-9-carbonyloxy)propyl-methylamino]ethyl-methylamino]propyl anthracene-9-carboxylate
CID 11592513
Bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate;hydrochloride
CID 23620083
(2-Morpholin-4-yl-2-oxoethyl) naphthalene-2-carboxylate
CID 2457119
9H-Fluorene-2,7-dicarboxylic acid, bis(6-(diethylamino)hexyl) ester, dihydrochloride
CID 37443
Rmi 9563
CID 125112
Bis[3-(dibutylamino)propyl] fluoranthene-3,8-dicarboxylate
CID 515648
Bis[3-(dimethylamino)propyl] fluoranthene-3,9-dicarboxylate
CID 515652
Bis[3-(diethylamino)propyl] fluoranthene-3,9-dicarboxylate
CID 515653
Bis(3-diallylaminopropyl)fluoranthene-3,9-dicarboxylate
CID 515654
Bis[3-(dipentylamino)propyl] fluoranthene-3,9-dicarboxylate
CID 515657
Bis(1-methyl-4-piperidyl) fluoranthene-3,9-dicarboxylate
CID 515659

Frequently Asked Questions

What is the IUPAC name of bis[2-(diethylamino)ethyl] fluoranthene-3,9-dicarboxylate?
The IUPAC name of bis[2-(diethylamino)ethyl] fluoranthene-3,9-dicarboxylate (CID 515651) is bis[2-(diethylamino)ethyl] fluoranthene-3,9-dicarboxylate.
What is the SMILES notation for bis[2-(diethylamino)ethyl] fluoranthene-3,9-dicarboxylate?
The canonical SMILES for bis[2-(diethylamino)ethyl] fluoranthene-3,9-dicarboxylate is CCN(CC)CCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCN(CC)CC)c3cccc-2c13.
What is the InChIKey of bis[2-(diethylamino)ethyl] fluoranthene-3,9-dicarboxylate?
The InChIKey is HFPRWGLZMRBTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-5-31(6-2)16-18-35-29(33)21-12-13-22-23-10-9-11-24-26(15-14-25(28(23)24)27(22)20-21)30(34)36-19-17-32(7-3)8-4/h9-15,20H,5-8,16-19H2,1-4H3.
What are the key properties of bis[2-(diethylamino)ethyl] fluoranthene-3,9-dicarboxylate?
bis[2-(diethylamino)ethyl] fluoranthene-3,9-dicarboxylate has a molecular weight of 488.63 g/mol, XLogP of 5.48, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(diethylamino)ethyl] fluoranthene-3,9-dicarboxylate is sourced from PubChem (CID 515651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).