2-(7-ethoxy-3,4,10,11-tetraphenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-12-yl)-1,4,5,6-tetrahydropyrimidine

C42H34N2O2 — CID 175306705

IUPAC2-(7-ethoxy-3,4,10,11-tetraphenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-12-yl)-1,4,5,6-tetrahydropyrimidine
SMILESCCOc1cc2c3c(c(C4=NCCCN4)c(-c4ccccc4)c(-c4ccccc4)c3c1)OC(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C42H34N2O2/c1-2-45-32-26-33-35(28-16-7-3-8-17-28)37(30-20-11-5-12-21-30)39(42-43-24-15-25-44-42)41-38(33)34(27-32)36(29-18-9-4-10-19-29)40(46-41)31-22-13-6-14-23-31/h3-14,16-23,26-27H,2,15,24-25H2,1H3,(H,43,44)
InChIKeyAOYLIOFLVNYOCO-UHFFFAOYSA-N
MW598.75 g/mol
LogP9.62
Rot. Bonds7

About 2-(7-ethoxy-3,4,10,11-tetraphenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-12-yl)-1,4,5,6-tetrahydropyrimidine

2-(7-ethoxy-3,4,10,11-tetraphenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-12-yl)-1,4,5,6-tetrahydropyrimidine (PubChem CID 175306705) has the molecular formula C42H34N2O2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 2-(7-ethoxy-3,4,10,11-tetraphenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-12-yl)-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-(7-ethoxy-3,4,10,11-tetraphenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-12-yl)-1,4,5,6-tetrahydropyrimidine
PubChem CID175306705
Molecular FormulaC42H34N2O2
Molecular Weight598.75 g/mol
Exact Mass598.26
IUPAC Name2-(7-ethoxy-3,4,10,11-tetraphenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-12-yl)-1,4,5,6-tetrahydropyrimidine
SMILESCCOc1cc2c3c(c(C4=NCCCN4)c(-c4ccccc4)c(-c4ccccc4)c3c1)OC(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C42H34N2O2/c1-2-45-32-26-33-35(28-16-7-3-8-17-28)37(30-20-11-5-12-21-30)39(42-43-24-15-25-44-42)41-38(33)34(27-32)36(29-18-9-4-10-19-29)40(46-41)31-22-13-6-14-23-31/h3-14,16-23,26-27H,2,15,24-25H2,1H3,(H,43,44)
InChIKeyAOYLIOFLVNYOCO-UHFFFAOYSA-N
XLogP9.62
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-ethoxy-3,4,10,11-tetraphenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-12-yl)-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-(7-ethoxy-3,4,10,11-tetraphenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-12-yl)-1,4,5,6-tetrahydropyrimidine (CID 175306705) is 2-(7-ethoxy-3,4,10,11-tetraphenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-12-yl)-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-(7-ethoxy-3,4,10,11-tetraphenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-12-yl)-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-(7-ethoxy-3,4,10,11-tetraphenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-12-yl)-1,4,5,6-tetrahydropyrimidine is CCOc1cc2c3c(c(C4=NCCCN4)c(-c4ccccc4)c(-c4ccccc4)c3c1)OC(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of 2-(7-ethoxy-3,4,10,11-tetraphenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-12-yl)-1,4,5,6-tetrahydropyrimidine?
The InChIKey is AOYLIOFLVNYOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N2O2/c1-2-45-32-26-33-35(28-16-7-3-8-17-28)37(30-20-11-5-12-21-30)39(42-43-24-15-25-44-42)41-38(33)34(27-32)36(29-18-9-4-10-19-29)40(46-41)31-22-13-6-14-23-31/h3-14,16-23,26-27H,2,15,24-25H2,1H3,(H,43,44).
What are the key properties of 2-(7-ethoxy-3,4,10,11-tetraphenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-12-yl)-1,4,5,6-tetrahydropyrimidine?
2-(7-ethoxy-3,4,10,11-tetraphenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-12-yl)-1,4,5,6-tetrahydropyrimidine has a molecular weight of 598.75 g/mol, XLogP of 9.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethoxy-3,4,10,11-tetraphenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-12-yl)-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 175306705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).