2-[(4-ethenylphenyl)methyl]-5-[9-[2-[(4-ethenylphenyl)methyl]tetrazol-5-yl]nonyl]tetrazole

C29H36N8 — CID 172619655

IUPAC2-[(4-ethenylphenyl)methyl]-5-[9-[2-[(4-ethenylphenyl)methyl]tetrazol-5-yl]nonyl]tetrazole
SMILESC=Cc1ccc(Cn2nnc(CCCCCCCCCc3nnn(Cc4ccc(C=C)cc4)n3)n2)cc1
InChIInChI=1S/C29H36N8/c1-3-24-14-18-26(19-15-24)22-36-32-28(30-34-36)12-10-8-6-5-7-9-11-13-29-31-35-37(33-29)23-27-20-16-25(4-2)17-21-27/h3-4,14-21H,1-2,5-13,22-23H2
InChIKeyMUEARPJSDXWMFK-UHFFFAOYSA-N
MW496.66 g/mol
LogP5.56
Rot. Bonds16

About 2-[(4-ethenylphenyl)methyl]-5-[9-[2-[(4-ethenylphenyl)methyl]tetrazol-5-yl]nonyl]tetrazole

2-[(4-ethenylphenyl)methyl]-5-[9-[2-[(4-ethenylphenyl)methyl]tetrazol-5-yl]nonyl]tetrazole (PubChem CID 172619655) has the molecular formula C29H36N8 and a molecular weight of 496.66 g/mol. Its IUPAC name is 2-[(4-ethenylphenyl)methyl]-5-[9-[2-[(4-ethenylphenyl)methyl]tetrazol-5-yl]nonyl]tetrazole.

Molecular Properties

Compound Name2-[(4-ethenylphenyl)methyl]-5-[9-[2-[(4-ethenylphenyl)methyl]tetrazol-5-yl]nonyl]tetrazole
PubChem CID172619655
Molecular FormulaC29H36N8
Molecular Weight496.66 g/mol
Exact Mass496.31
IUPAC Name2-[(4-ethenylphenyl)methyl]-5-[9-[2-[(4-ethenylphenyl)methyl]tetrazol-5-yl]nonyl]tetrazole
SMILESC=Cc1ccc(Cn2nnc(CCCCCCCCCc3nnn(Cc4ccc(C=C)cc4)n3)n2)cc1
InChIInChI=1S/C29H36N8/c1-3-24-14-18-26(19-15-24)22-36-32-28(30-34-36)12-10-8-6-5-7-9-11-13-29-31-35-37(33-29)23-27-20-16-25(4-2)17-21-27/h3-4,14-21H,1-2,5-13,22-23H2
InChIKeyMUEARPJSDXWMFK-UHFFFAOYSA-N
XLogP5.56
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethenylphenyl)methyl]-5-[9-[2-[(4-ethenylphenyl)methyl]tetrazol-5-yl]nonyl]tetrazole?
The IUPAC name of 2-[(4-ethenylphenyl)methyl]-5-[9-[2-[(4-ethenylphenyl)methyl]tetrazol-5-yl]nonyl]tetrazole (CID 172619655) is 2-[(4-ethenylphenyl)methyl]-5-[9-[2-[(4-ethenylphenyl)methyl]tetrazol-5-yl]nonyl]tetrazole.
What is the SMILES notation for 2-[(4-ethenylphenyl)methyl]-5-[9-[2-[(4-ethenylphenyl)methyl]tetrazol-5-yl]nonyl]tetrazole?
The canonical SMILES for 2-[(4-ethenylphenyl)methyl]-5-[9-[2-[(4-ethenylphenyl)methyl]tetrazol-5-yl]nonyl]tetrazole is C=Cc1ccc(Cn2nnc(CCCCCCCCCc3nnn(Cc4ccc(C=C)cc4)n3)n2)cc1.
What is the InChIKey of 2-[(4-ethenylphenyl)methyl]-5-[9-[2-[(4-ethenylphenyl)methyl]tetrazol-5-yl]nonyl]tetrazole?
The InChIKey is MUEARPJSDXWMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8/c1-3-24-14-18-26(19-15-24)22-36-32-28(30-34-36)12-10-8-6-5-7-9-11-13-29-31-35-37(33-29)23-27-20-16-25(4-2)17-21-27/h3-4,14-21H,1-2,5-13,22-23H2.
What are the key properties of 2-[(4-ethenylphenyl)methyl]-5-[9-[2-[(4-ethenylphenyl)methyl]tetrazol-5-yl]nonyl]tetrazole?
2-[(4-ethenylphenyl)methyl]-5-[9-[2-[(4-ethenylphenyl)methyl]tetrazol-5-yl]nonyl]tetrazole has a molecular weight of 496.66 g/mol, XLogP of 5.56, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethenylphenyl)methyl]-5-[9-[2-[(4-ethenylphenyl)methyl]tetrazol-5-yl]nonyl]tetrazole is sourced from PubChem (CID 172619655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).