ethyl 10,15-dinaphthalen-1-yl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-11-carboxylate

C40H26O3 — CID 11006182

IUPACethyl 10,15-dinaphthalen-1-yl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-11-carboxylate
SMILESCCOC(=O)c1c(-c2cccc3ccccc23)c2c(=O)c3ccccc3c3cc(-c4cccc5ccccc45)ccc1c23
InChIInChI=1S/C40H26O3/c1-2-43-40(42)37-33-22-21-26(29-19-9-13-24-11-3-5-15-27(24)29)23-34-30-17-7-8-18-32(30)39(41)38(35(33)34)36(37)31-20-10-14-25-12-4-6-16-28(25)31/h3-23H,2H2,1H3
InChIKeyBUAPCYHJLYNGSQ-UHFFFAOYSA-N
MW554.65 g/mol
LogP9.76
Rot. Bonds4

About ethyl 10,15-dinaphthalen-1-yl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-11-carboxylate

ethyl 10,15-dinaphthalen-1-yl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-11-carboxylate (PubChem CID 11006182) has the molecular formula C40H26O3 and a molecular weight of 554.65 g/mol. Its IUPAC name is ethyl 10,15-dinaphthalen-1-yl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 10,15-dinaphthalen-1-yl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-11-carboxylate
PubChem CID11006182
Molecular FormulaC40H26O3
Molecular Weight554.65 g/mol
Exact Mass554.19
IUPAC Nameethyl 10,15-dinaphthalen-1-yl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-11-carboxylate
SMILESCCOC(=O)c1c(-c2cccc3ccccc23)c2c(=O)c3ccccc3c3cc(-c4cccc5ccccc45)ccc1c23
InChIInChI=1S/C40H26O3/c1-2-43-40(42)37-33-22-21-26(29-19-9-13-24-11-3-5-15-27(24)29)23-34-30-17-7-8-18-32(30)39(41)38(35(33)34)36(37)31-20-10-14-25-12-4-6-16-28(25)31/h3-23H,2H2,1H3
InChIKeyBUAPCYHJLYNGSQ-UHFFFAOYSA-N
XLogP9.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azulene(4)', 'substructure': 'N/A'}

Analyze ethyl 10,15-dinaphthalen-1-yl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 10,15-dinaphthalen-1-yl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-11-carboxylate?
The IUPAC name of ethyl 10,15-dinaphthalen-1-yl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-11-carboxylate (CID 11006182) is ethyl 10,15-dinaphthalen-1-yl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-11-carboxylate.
What is the SMILES notation for ethyl 10,15-dinaphthalen-1-yl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-11-carboxylate?
The canonical SMILES for ethyl 10,15-dinaphthalen-1-yl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-11-carboxylate is CCOC(=O)c1c(-c2cccc3ccccc23)c2c(=O)c3ccccc3c3cc(-c4cccc5ccccc45)ccc1c23.
What is the InChIKey of ethyl 10,15-dinaphthalen-1-yl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-11-carboxylate?
The InChIKey is BUAPCYHJLYNGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26O3/c1-2-43-40(42)37-33-22-21-26(29-19-9-13-24-11-3-5-15-27(24)29)23-34-30-17-7-8-18-32(30)39(41)38(35(33)34)36(37)31-20-10-14-25-12-4-6-16-28(25)31/h3-23H,2H2,1H3.
What are the key properties of ethyl 10,15-dinaphthalen-1-yl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-11-carboxylate?
ethyl 10,15-dinaphthalen-1-yl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-11-carboxylate has a molecular weight of 554.65 g/mol, XLogP of 9.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10,15-dinaphthalen-1-yl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-11-carboxylate is sourced from PubChem (CID 11006182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).