5-[(E)-[6-(naphthalen-2-yloxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole

C28H22N4O — CID 67211323

IUPAC5-[(E)-[6-(naphthalen-2-yloxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole
SMILESC(=C1\c2ccccc2CCc2cc(COc3ccc4ccccc4c3)ccc21)\c1nn[nH]n1
InChIInChI=1S/C28H22N4O/c1-2-7-22-16-24(13-12-20(22)5-1)33-18-19-9-14-26-23(15-19)11-10-21-6-3-4-8-25(21)27(26)17-28-29-31-32-30-28/h1-9,12-17H,10-11,18H2,(H,29,30,31,32)/b27-17+
InChIKeyPQANYVANPKKZPM-WPWMEQJKSA-N
MW430.51 g/mol
LogP5.62
Rot. Bonds4

About 5-[(E)-[6-(naphthalen-2-yloxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole

5-[(E)-[6-(naphthalen-2-yloxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole (PubChem CID 67211323) has the molecular formula C28H22N4O and a molecular weight of 430.51 g/mol. Its IUPAC name is 5-[(E)-[6-(naphthalen-2-yloxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[(E)-[6-(naphthalen-2-yloxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole
PubChem CID67211323
Molecular FormulaC28H22N4O
Molecular Weight430.51 g/mol
Exact Mass430.18
IUPAC Name5-[(E)-[6-(naphthalen-2-yloxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole
SMILESC(=C1\c2ccccc2CCc2cc(COc3ccc4ccccc4c3)ccc21)\c1nn[nH]n1
InChIInChI=1S/C28H22N4O/c1-2-7-22-16-24(13-12-20(22)5-1)33-18-19-9-14-26-23(15-19)11-10-21-6-3-4-8-25(21)27(26)17-28-29-31-32-30-28/h1-9,12-17H,10-11,18H2,(H,29,30,31,32)/b27-17+
InChIKeyPQANYVANPKKZPM-WPWMEQJKSA-N
XLogP5.62
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

Analyze 5-[(E)-[6-(naphthalen-2-yloxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[6-(naphthalen-2-yloxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole?
The IUPAC name of 5-[(E)-[6-(naphthalen-2-yloxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole (CID 67211323) is 5-[(E)-[6-(naphthalen-2-yloxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole.
What is the SMILES notation for 5-[(E)-[6-(naphthalen-2-yloxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole?
The canonical SMILES for 5-[(E)-[6-(naphthalen-2-yloxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole is C(=C1\c2ccccc2CCc2cc(COc3ccc4ccccc4c3)ccc21)\c1nn[nH]n1.
What is the InChIKey of 5-[(E)-[6-(naphthalen-2-yloxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole?
The InChIKey is PQANYVANPKKZPM-WPWMEQJKSA-N. The full InChI is InChI=1S/C28H22N4O/c1-2-7-22-16-24(13-12-20(22)5-1)33-18-19-9-14-26-23(15-19)11-10-21-6-3-4-8-25(21)27(26)17-28-29-31-32-30-28/h1-9,12-17H,10-11,18H2,(H,29,30,31,32)/b27-17+.
What are the key properties of 5-[(E)-[6-(naphthalen-2-yloxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole?
5-[(E)-[6-(naphthalen-2-yloxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole has a molecular weight of 430.51 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[6-(naphthalen-2-yloxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole is sourced from PubChem (CID 67211323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).