bis[3-[bis(prop-2-enyl)amino]propyl] fluoranthene-3,9-dicarboxylate

C36H40N2O4 — CID 515654

IUPACbis[3-[bis(prop-2-enyl)amino]propyl] fluoranthene-3,9-dicarboxylate
SMILESC=CCN(CC=C)CCCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCCN(CC=C)CC=C)c3cccc-2c13
InChIInChI=1S/C36H40N2O4/c1-5-18-37(19-6-2)22-10-24-41-35(39)27-14-15-28-29-12-9-13-30-32(17-16-31(34(29)30)33(28)26-27)36(40)42-25-11-23-38(20-7-3)21-8-4/h5-9,12-17,26H,1-4,10-11,18-25H2
InChIKeyFGZYBFUULYEHCH-UHFFFAOYSA-N
MW564.73 g/mol
LogP6.93
Rot. Bonds18

About bis[3-[bis(prop-2-enyl)amino]propyl] fluoranthene-3,9-dicarboxylate

bis[3-[bis(prop-2-enyl)amino]propyl] fluoranthene-3,9-dicarboxylate (PubChem CID 515654) has the molecular formula C36H40N2O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is bis[3-[bis(prop-2-enyl)amino]propyl] fluoranthene-3,9-dicarboxylate.

Molecular Properties

Compound Namebis[3-[bis(prop-2-enyl)amino]propyl] fluoranthene-3,9-dicarboxylate
PubChem CID515654
Molecular FormulaC36H40N2O4
Molecular Weight564.73 g/mol
Exact Mass564.30
IUPAC Namebis[3-[bis(prop-2-enyl)amino]propyl] fluoranthene-3,9-dicarboxylate
SMILESC=CCN(CC=C)CCCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCCN(CC=C)CC=C)c3cccc-2c13
InChIInChI=1S/C36H40N2O4/c1-5-18-37(19-6-2)22-10-24-41-35(39)27-14-15-28-29-12-9-13-30-32(17-16-31(34(29)30)33(28)26-27)36(40)42-25-11-23-38(20-7-3)21-8-4/h5-9,12-17,26H,1-4,10-11,18-25H2
InChIKeyFGZYBFUULYEHCH-UHFFFAOYSA-N
XLogP6.93
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3-[bis(prop-2-enyl)amino]propyl] fluoranthene-3,9-dicarboxylate?
The IUPAC name of bis[3-[bis(prop-2-enyl)amino]propyl] fluoranthene-3,9-dicarboxylate (CID 515654) is bis[3-[bis(prop-2-enyl)amino]propyl] fluoranthene-3,9-dicarboxylate.
What is the SMILES notation for bis[3-[bis(prop-2-enyl)amino]propyl] fluoranthene-3,9-dicarboxylate?
The canonical SMILES for bis[3-[bis(prop-2-enyl)amino]propyl] fluoranthene-3,9-dicarboxylate is C=CCN(CC=C)CCCOC(=O)c1ccc2c(c1)-c1ccc(C(=O)OCCCN(CC=C)CC=C)c3cccc-2c13.
What is the InChIKey of bis[3-[bis(prop-2-enyl)amino]propyl] fluoranthene-3,9-dicarboxylate?
The InChIKey is FGZYBFUULYEHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O4/c1-5-18-37(19-6-2)22-10-24-41-35(39)27-14-15-28-29-12-9-13-30-32(17-16-31(34(29)30)33(28)26-27)36(40)42-25-11-23-38(20-7-3)21-8-4/h5-9,12-17,26H,1-4,10-11,18-25H2.
What are the key properties of bis[3-[bis(prop-2-enyl)amino]propyl] fluoranthene-3,9-dicarboxylate?
bis[3-[bis(prop-2-enyl)amino]propyl] fluoranthene-3,9-dicarboxylate has a molecular weight of 564.73 g/mol, XLogP of 6.93, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[bis(prop-2-enyl)amino]propyl] fluoranthene-3,9-dicarboxylate is sourced from PubChem (CID 515654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).