bis[3-(dipentylamino)propyl] fluoranthene-3,9-dicarboxylate

C44H64N2O4 — CID 515657

IUPACbis[3-(dipentylamino)propyl] fluoranthene-3,9-dicarboxylate
SMILESCCCCCN(CCCCC)CCCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCCN(CCCCC)CCCCC)c3cccc-2c13
InChIInChI=1S/C44H64N2O4/c1-5-9-13-26-45(27-14-10-6-2)30-18-32-49-43(47)35-22-23-36-37-20-17-21-38-40(25-24-39(42(37)38)41(36)34-35)44(48)50-33-19-31-46(28-15-11-7-3)29-16-12-8-4/h17,20-25,34H,5-16,18-19,26-33H2,1-4H3
InChIKeyOVKCRVGNQXLTDE-UHFFFAOYSA-N
MW685.01 g/mol
LogP10.95
Rot. Bonds26

About bis[3-(dipentylamino)propyl] fluoranthene-3,9-dicarboxylate

bis[3-(dipentylamino)propyl] fluoranthene-3,9-dicarboxylate (PubChem CID 515657) has the molecular formula C44H64N2O4 and a molecular weight of 685.01 g/mol. Its IUPAC name is bis[3-(dipentylamino)propyl] fluoranthene-3,9-dicarboxylate.

Molecular Properties

Compound Namebis[3-(dipentylamino)propyl] fluoranthene-3,9-dicarboxylate
PubChem CID515657
Molecular FormulaC44H64N2O4
Molecular Weight685.01 g/mol
Exact Mass684.49
IUPAC Namebis[3-(dipentylamino)propyl] fluoranthene-3,9-dicarboxylate
SMILESCCCCCN(CCCCC)CCCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCCN(CCCCC)CCCCC)c3cccc-2c13
InChIInChI=1S/C44H64N2O4/c1-5-9-13-26-45(27-14-10-6-2)30-18-32-49-43(47)35-22-23-36-37-20-17-21-38-40(25-24-39(42(37)38)41(36)34-35)44(48)50-33-19-31-46(28-15-11-7-3)29-16-12-8-4/h17,20-25,34H,5-16,18-19,26-33H2,1-4H3
InChIKeyOVKCRVGNQXLTDE-UHFFFAOYSA-N
XLogP10.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.01
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 bis[3-(dipentylamino)propyl] fluoranthene-3,9-dicarboxylate?
The IUPAC name of bis[3-(dipentylamino)propyl] fluoranthene-3,9-dicarboxylate (CID 515657) is bis[3-(dipentylamino)propyl] fluoranthene-3,9-dicarboxylate.
What is the SMILES notation for bis[3-(dipentylamino)propyl] fluoranthene-3,9-dicarboxylate?
The canonical SMILES for bis[3-(dipentylamino)propyl] fluoranthene-3,9-dicarboxylate is CCCCCN(CCCCC)CCCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCCN(CCCCC)CCCCC)c3cccc-2c13.
What is the InChIKey of bis[3-(dipentylamino)propyl] fluoranthene-3,9-dicarboxylate?
The InChIKey is OVKCRVGNQXLTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N2O4/c1-5-9-13-26-45(27-14-10-6-2)30-18-32-49-43(47)35-22-23-36-37-20-17-21-38-40(25-24-39(42(37)38)41(36)34-35)44(48)50-33-19-31-46(28-15-11-7-3)29-16-12-8-4/h17,20-25,34H,5-16,18-19,26-33H2,1-4H3.
What are the key properties of bis[3-(dipentylamino)propyl] fluoranthene-3,9-dicarboxylate?
bis[3-(dipentylamino)propyl] fluoranthene-3,9-dicarboxylate has a molecular weight of 685.01 g/mol, XLogP of 10.95, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(dipentylamino)propyl] fluoranthene-3,9-dicarboxylate is sourced from PubChem (CID 515657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).