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

C30H24N4O2 — CID 67210757

IUPAC5-[(E)-[6-[(3-phenoxyphenoxy)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole
SMILESC(=C1\c2ccccc2CCc2cc(COc3cccc(Oc4ccccc4)c3)ccc21)\c1nn[nH]n1
InChIInChI=1S/C30H24N4O2/c1-2-8-24(9-3-1)36-26-11-6-10-25(18-26)35-20-21-13-16-28-23(17-21)15-14-22-7-4-5-12-27(22)29(28)19-30-31-33-34-32-30/h1-13,16-19H,14-15,20H2,(H,31,32,33,34)/b29-19+
InChIKeyTZLGXLKCDNZIRJ-VUTHCHCSSA-N
MW472.55 g/mol
LogP6.26
Rot. Bonds6

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

5-[(E)-[6-[(3-phenoxyphenoxy)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole (PubChem CID 67210757) has the molecular formula C30H24N4O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 5-[(E)-[6-[(3-phenoxyphenoxy)methyl]-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-[(3-phenoxyphenoxy)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole
PubChem CID67210757
Molecular FormulaC30H24N4O2
Molecular Weight472.55 g/mol
Exact Mass472.19
IUPAC Name5-[(E)-[6-[(3-phenoxyphenoxy)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole
SMILESC(=C1\c2ccccc2CCc2cc(COc3cccc(Oc4ccccc4)c3)ccc21)\c1nn[nH]n1
InChIInChI=1S/C30H24N4O2/c1-2-8-24(9-3-1)36-26-11-6-10-25(18-26)35-20-21-13-16-28-23(17-21)15-14-22-7-4-5-12-27(22)29(28)19-30-31-33-34-32-30/h1-13,16-19H,14-15,20H2,(H,31,32,33,34)/b29-19+
InChIKeyTZLGXLKCDNZIRJ-VUTHCHCSSA-N
XLogP6.26
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(E)-[6-[(3-phenoxyphenoxy)methyl]-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-[(3-phenoxyphenoxy)methyl]-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-[(3-phenoxyphenoxy)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole (CID 67210757) is 5-[(E)-[6-[(3-phenoxyphenoxy)methyl]-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-[(3-phenoxyphenoxy)methyl]-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-[(3-phenoxyphenoxy)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole is C(=C1\c2ccccc2CCc2cc(COc3cccc(Oc4ccccc4)c3)ccc21)\c1nn[nH]n1.
What is the InChIKey of 5-[(E)-[6-[(3-phenoxyphenoxy)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole?
The InChIKey is TZLGXLKCDNZIRJ-VUTHCHCSSA-N. The full InChI is InChI=1S/C30H24N4O2/c1-2-8-24(9-3-1)36-26-11-6-10-25(18-26)35-20-21-13-16-28-23(17-21)15-14-22-7-4-5-12-27(22)29(28)19-30-31-33-34-32-30/h1-13,16-19H,14-15,20H2,(H,31,32,33,34)/b29-19+.
What are the key properties of 5-[(E)-[6-[(3-phenoxyphenoxy)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-2H-tetrazole?
5-[(E)-[6-[(3-phenoxyphenoxy)methyl]-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 472.55 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[6-[(3-phenoxyphenoxy)methyl]-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 67210757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).