2-[[5-(5-methyl-5H-benzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]indene-1,3-dione

C27H18N2O2Se — CID 167578198

IUPAC2-[[5-(5-methyl-5H-benzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]indene-1,3-dione
SMILESCC1c2ccccc2N(c2ccc(C=C3C(=O)c4ccccc4C3=O)[se]2)c2ncccc21
InChIInChI=1S/C27H18N2O2Se/c1-16-18-7-4-5-11-23(18)29(27-19(16)10-6-14-28-27)24-13-12-17(32-24)15-22-25(30)20-8-2-3-9-21(20)26(22)31/h2-16H,1H3
InChIKeyYVFHMHBYVGAZRQ-UHFFFAOYSA-N
MW481.41 g/mol
LogP5.54
Rot. Bonds2

About 2-[[5-(5-methyl-5H-benzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]indene-1,3-dione

2-[[5-(5-methyl-5H-benzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 167578198) has the molecular formula C27H18N2O2Se and a molecular weight of 481.41 g/mol. Its IUPAC name is 2-[[5-(5-methyl-5H-benzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[5-(5-methyl-5H-benzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]indene-1,3-dione
PubChem CID167578198
Molecular FormulaC27H18N2O2Se
Molecular Weight481.41 g/mol
Exact Mass482.05
IUPAC Name2-[[5-(5-methyl-5H-benzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]indene-1,3-dione
SMILESCC1c2ccccc2N(c2ccc(C=C3C(=O)c4ccccc4C3=O)[se]2)c2ncccc21
InChIInChI=1S/C27H18N2O2Se/c1-16-18-7-4-5-11-23(18)29(27-19(16)10-6-14-28-27)24-13-12-17(32-24)15-22-25(30)20-8-2-3-9-21(20)26(22)31/h2-16H,1H3
InChIKeyYVFHMHBYVGAZRQ-UHFFFAOYSA-N
XLogP5.54
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.41
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-methyl-5H-benzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[5-(5-methyl-5H-benzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]indene-1,3-dione (CID 167578198) is 2-[[5-(5-methyl-5H-benzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[5-(5-methyl-5H-benzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[5-(5-methyl-5H-benzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]indene-1,3-dione is CC1c2ccccc2N(c2ccc(C=C3C(=O)c4ccccc4C3=O)[se]2)c2ncccc21.
What is the InChIKey of 2-[[5-(5-methyl-5H-benzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is YVFHMHBYVGAZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O2Se/c1-16-18-7-4-5-11-23(18)29(27-19(16)10-6-14-28-27)24-13-12-17(32-24)15-22-25(30)20-8-2-3-9-21(20)26(22)31/h2-16H,1H3.
What are the key properties of 2-[[5-(5-methyl-5H-benzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]indene-1,3-dione?
2-[[5-(5-methyl-5H-benzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 481.41 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-methyl-5H-benzo[b][1,8]naphthyridin-10-yl)selenophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 167578198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).