5-[[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 67210758

IUPAC5-[[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(=C1c2ccccc2CCc2cc(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)
InChIKeyTZLGXLKCDNZIRJ-UHFFFAOYSA-N
MW472.55 g/mol
LogP6.26
Rot. Bonds6

About 5-[[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-[[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 67210758) has the molecular formula C30H24N4O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 5-[[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-[[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 CID67210758
Molecular FormulaC30H24N4O2
Molecular Weight472.55 g/mol
Exact Mass472.19
IUPAC Name5-[[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(=C1c2ccccc2CCc2cc(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)
InChIKeyTZLGXLKCDNZIRJ-UHFFFAOYSA-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-[[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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Related Compounds

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5-(2-(2-(3-(2-Ethyl-4-(4-fluorophenyl)-5-benzyloxyphenoxy)propoxy)phenyl)ethyl)-1H-tetrazole
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5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]-1-phenylhexyl]-2H-tetrazole
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5-[6-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]hexyl]-2H-tetrazole
CID 142641937
5-[(E)-2-[4-[6-(3-methoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]ethenyl]-2H-tetrazole
CID 10159125
5-[[3-[(6-methoxynaphthalen-2-yl)methoxy]phenoxy]methyl]-2H-tetrazole
CID 20037758
5-[2-[4-(naphthalen-2-ylmethoxy)phenyl]ethyl]-2H-tetrazole
CID 20597903
5-[2-[3-(naphthalen-2-ylmethoxy)phenyl]ethenyl]-2H-tetrazole
CID 57231597
5-[2-[3-[(2-phenylphenoxy)methyl]phenyl]ethenyl]-2H-tetrazole
CID 57293857
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
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

Frequently Asked Questions

What is the IUPAC name of 5-[[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-[[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 67210758) is 5-[[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-[[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-[[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(=C1c2ccccc2CCc2cc(COc3cccc(Oc4ccccc4)c3)ccc21)c1nn[nH]n1.
What is the InChIKey of 5-[[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-UHFFFAOYSA-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).
What are the key properties of 5-[[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-[[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-[[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 67210758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).