bis[3-(dibutylamino)propyl] fluoranthene-3,8-dicarboxylate

C40H56N2O4 — CID 515648

IUPACbis[3-(dibutylamino)propyl] fluoranthene-3,8-dicarboxylate
SMILESCCCCN(CCCC)CCCOC(=O)c1ccc2c(c1)-c1cccc3c(C(=O)OCCCN(CCCC)CCCC)ccc-2c13
InChIInChI=1S/C40H56N2O4/c1-5-9-22-41(23-10-6-2)26-14-28-45-39(43)31-18-19-32-35-20-21-36(33-16-13-17-34(38(33)35)37(32)30-31)40(44)46-29-15-27-42(24-11-7-3)25-12-8-4/h13,16-21,30H,5-12,14-15,22-29H2,1-4H3
InChIKeyPWIWMGGHDZDRRJ-UHFFFAOYSA-N
MW628.90 g/mol
LogP9.39
Rot. Bonds22

About bis[3-(dibutylamino)propyl] fluoranthene-3,8-dicarboxylate

bis[3-(dibutylamino)propyl] fluoranthene-3,8-dicarboxylate (PubChem CID 515648) has the molecular formula C40H56N2O4 and a molecular weight of 628.90 g/mol. Its IUPAC name is bis[3-(dibutylamino)propyl] fluoranthene-3,8-dicarboxylate.

Molecular Properties

Compound Namebis[3-(dibutylamino)propyl] fluoranthene-3,8-dicarboxylate
PubChem CID515648
Molecular FormulaC40H56N2O4
Molecular Weight628.90 g/mol
Exact Mass628.42
IUPAC Namebis[3-(dibutylamino)propyl] fluoranthene-3,8-dicarboxylate
SMILESCCCCN(CCCC)CCCOC(=O)c1ccc2c(c1)-c1cccc3c(C(=O)OCCCN(CCCC)CCCC)ccc-2c13
InChIInChI=1S/C40H56N2O4/c1-5-9-22-41(23-10-6-2)26-14-28-45-39(43)31-18-19-32-35-20-21-36(33-16-13-17-34(38(33)35)37(32)30-31)40(44)46-29-15-27-42(24-11-7-3)25-12-8-4/h13,16-21,30H,5-12,14-15,22-29H2,1-4H3
InChIKeyPWIWMGGHDZDRRJ-UHFFFAOYSA-N
XLogP9.39
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.90
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis[3-(dibutylamino)propyl] fluoranthene-3,8-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[3-(dibutylamino)propyl] fluoranthene-3,8-dicarboxylate?
The IUPAC name of bis[3-(dibutylamino)propyl] fluoranthene-3,8-dicarboxylate (CID 515648) is bis[3-(dibutylamino)propyl] fluoranthene-3,8-dicarboxylate.
What is the SMILES notation for bis[3-(dibutylamino)propyl] fluoranthene-3,8-dicarboxylate?
The canonical SMILES for bis[3-(dibutylamino)propyl] fluoranthene-3,8-dicarboxylate is CCCCN(CCCC)CCCOC(=O)c1ccc2c(c1)-c1cccc3c(C(=O)OCCCN(CCCC)CCCC)ccc-2c13.
What is the InChIKey of bis[3-(dibutylamino)propyl] fluoranthene-3,8-dicarboxylate?
The InChIKey is PWIWMGGHDZDRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N2O4/c1-5-9-22-41(23-10-6-2)26-14-28-45-39(43)31-18-19-32-35-20-21-36(33-16-13-17-34(38(33)35)37(32)30-31)40(44)46-29-15-27-42(24-11-7-3)25-12-8-4/h13,16-21,30H,5-12,14-15,22-29H2,1-4H3.
What are the key properties of bis[3-(dibutylamino)propyl] fluoranthene-3,8-dicarboxylate?
bis[3-(dibutylamino)propyl] fluoranthene-3,8-dicarboxylate has a molecular weight of 628.90 g/mol, XLogP of 9.39, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(dibutylamino)propyl] fluoranthene-3,8-dicarboxylate is sourced from PubChem (CID 515648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).