bis(pyridin-2-ylmethyl) fluoranthene-3,9-dicarboxylate

C30H20N2O4 — CID 20598581

IUPACbis(pyridin-2-ylmethyl) fluoranthene-3,9-dicarboxylate
SMILESO=C(OCc1ccccn1)c1ccc2c(c1)-c1ccc(C(=O)OCc3ccccn3)c3cccc-2c13
InChIInChI=1S/C30H20N2O4/c33-29(35-17-20-6-1-3-14-31-20)19-10-11-22-23-8-5-9-24-26(13-12-25(28(23)24)27(22)16-19)30(34)36-18-21-7-2-4-15-32-21/h1-16H,17-18H2
InChIKeyPVOFXKYGJFCUNV-UHFFFAOYSA-N
MW472.50 g/mol
LogP5.99
Rot. Bonds6

About bis(pyridin-2-ylmethyl) fluoranthene-3,9-dicarboxylate

bis(pyridin-2-ylmethyl) fluoranthene-3,9-dicarboxylate (PubChem CID 20598581) has the molecular formula C30H20N2O4 and a molecular weight of 472.50 g/mol. Its IUPAC name is bis(pyridin-2-ylmethyl) fluoranthene-3,9-dicarboxylate.

Molecular Properties

Compound Namebis(pyridin-2-ylmethyl) fluoranthene-3,9-dicarboxylate
PubChem CID20598581
Molecular FormulaC30H20N2O4
Molecular Weight472.50 g/mol
Exact Mass472.14
IUPAC Namebis(pyridin-2-ylmethyl) fluoranthene-3,9-dicarboxylate
SMILESO=C(OCc1ccccn1)c1ccc2c(c1)-c1ccc(C(=O)OCc3ccccn3)c3cccc-2c13
InChIInChI=1S/C30H20N2O4/c33-29(35-17-20-6-1-3-14-31-20)19-10-11-22-23-8-5-9-24-26(13-12-25(28(23)24)27(22)16-19)30(34)36-18-21-7-2-4-15-32-21/h1-16H,17-18H2
InChIKeyPVOFXKYGJFCUNV-UHFFFAOYSA-N
XLogP5.99
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

bis[3-(dipropylamino)propyl] fluoranthene-3,9-dicarboxylate
CID 515655
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CID 43008844
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bis[3-[bis(prop-2-enyl)amino]propyl] fluoranthene-3,8-dicarboxylate
CID 515647
pyridin-2-ylmethyl 4-chloro-2-methoxybenzoate
CID 60598324
pyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 42577255
pyridin-2-ylmethyl 4-chloro-2-hydroxybenzoate
CID 43054090
1-O-methyl 2-O-(pyridin-2-ylmethyl) benzene-1,2-dicarboxylate
CID 56504965
pyridin-2-ylmethyl 2,4,5-trimethoxybenzoate
CID 43008926
pyridin-2-ylmethyl 3-(benzenesulfonylmethyl)benzoate
CID 60562778
pyridin-2-ylmethyl 4-(methylsulfanylmethyl)benzoate
CID 86977046
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CID 147912935

Frequently Asked Questions

What is the IUPAC name of bis(pyridin-2-ylmethyl) fluoranthene-3,9-dicarboxylate?
The IUPAC name of bis(pyridin-2-ylmethyl) fluoranthene-3,9-dicarboxylate (CID 20598581) is bis(pyridin-2-ylmethyl) fluoranthene-3,9-dicarboxylate.
What is the SMILES notation for bis(pyridin-2-ylmethyl) fluoranthene-3,9-dicarboxylate?
The canonical SMILES for bis(pyridin-2-ylmethyl) fluoranthene-3,9-dicarboxylate is O=C(OCc1ccccn1)c1ccc2c(c1)-c1ccc(C(=O)OCc3ccccn3)c3cccc-2c13.
What is the InChIKey of bis(pyridin-2-ylmethyl) fluoranthene-3,9-dicarboxylate?
The InChIKey is PVOFXKYGJFCUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O4/c33-29(35-17-20-6-1-3-14-31-20)19-10-11-22-23-8-5-9-24-26(13-12-25(28(23)24)27(22)16-19)30(34)36-18-21-7-2-4-15-32-21/h1-16H,17-18H2.
What are the key properties of bis(pyridin-2-ylmethyl) fluoranthene-3,9-dicarboxylate?
bis(pyridin-2-ylmethyl) fluoranthene-3,9-dicarboxylate has a molecular weight of 472.50 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pyridin-2-ylmethyl) fluoranthene-3,9-dicarboxylate is sourced from PubChem (CID 20598581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).