3,4,10,11-tetrakis(4-methoxyphenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile

C41H31NO5 — CID 102306631

IUPAC3,4,10,11-tetrakis(4-methoxyphenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile
SMILESCOc1ccc(C2=C(c3ccc(OC)cc3)c3cccc4c(-c5ccc(OC)cc5)c(-c5ccc(OC)cc5)c(C#N)c(c34)O2)cc1
InChIInChI=1S/C41H31NO5/c1-43-29-16-8-25(9-17-29)36-33-6-5-7-34-38(27-12-20-31(45-3)21-13-27)40(28-14-22-32(46-4)23-15-28)47-41(39(33)34)35(24-42)37(36)26-10-18-30(44-2)19-11-26/h5-23H,1-4H3
InChIKeyXTCLXYGUGBWFEB-UHFFFAOYSA-N
MW617.70 g/mol
LogP9.39
Rot. Bonds8

About 3,4,10,11-tetrakis(4-methoxyphenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile

3,4,10,11-tetrakis(4-methoxyphenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile (PubChem CID 102306631) has the molecular formula C41H31NO5 and a molecular weight of 617.70 g/mol. Its IUPAC name is 3,4,10,11-tetrakis(4-methoxyphenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile.

Molecular Properties

Compound Name3,4,10,11-tetrakis(4-methoxyphenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile
PubChem CID102306631
Molecular FormulaC41H31NO5
Molecular Weight617.70 g/mol
Exact Mass617.22
IUPAC Name3,4,10,11-tetrakis(4-methoxyphenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile
SMILESCOc1ccc(C2=C(c3ccc(OC)cc3)c3cccc4c(-c5ccc(OC)cc5)c(-c5ccc(OC)cc5)c(C#N)c(c34)O2)cc1
InChIInChI=1S/C41H31NO5/c1-43-29-16-8-25(9-17-29)36-33-6-5-7-34-38(27-12-20-31(45-3)21-13-27)40(28-14-22-32(46-4)23-15-28)47-41(39(33)34)35(24-42)37(36)26-10-18-30(44-2)19-11-26/h5-23H,1-4H3
InChIKeyXTCLXYGUGBWFEB-UHFFFAOYSA-N
XLogP9.39
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.70
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,4,10,11-tetrakis(4-methoxyphenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,10,11-tetrakis(4-methoxyphenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile?
The IUPAC name of 3,4,10,11-tetrakis(4-methoxyphenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile (CID 102306631) is 3,4,10,11-tetrakis(4-methoxyphenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile.
What is the SMILES notation for 3,4,10,11-tetrakis(4-methoxyphenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile?
The canonical SMILES for 3,4,10,11-tetrakis(4-methoxyphenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile is COc1ccc(C2=C(c3ccc(OC)cc3)c3cccc4c(-c5ccc(OC)cc5)c(-c5ccc(OC)cc5)c(C#N)c(c34)O2)cc1.
What is the InChIKey of 3,4,10,11-tetrakis(4-methoxyphenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile?
The InChIKey is XTCLXYGUGBWFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31NO5/c1-43-29-16-8-25(9-17-29)36-33-6-5-7-34-38(27-12-20-31(45-3)21-13-27)40(28-14-22-32(46-4)23-15-28)47-41(39(33)34)35(24-42)37(36)26-10-18-30(44-2)19-11-26/h5-23H,1-4H3.
What are the key properties of 3,4,10,11-tetrakis(4-methoxyphenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile?
3,4,10,11-tetrakis(4-methoxyphenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile has a molecular weight of 617.70 g/mol, XLogP of 9.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,10,11-tetrakis(4-methoxyphenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile is sourced from PubChem (CID 102306631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).