2,4,6-triphenyl-3-[4-(2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazin-3-yl)butyl]-1,3-dihydro-1,2,4,5-tetrazine

C44H42N8 — CID 90486736

IUPAC2,4,6-triphenyl-3-[4-(2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazin-3-yl)butyl]-1,3-dihydro-1,2,4,5-tetrazine
SMILESc1ccc(C2=NN(c3ccccc3)C(CCCCC3N(c4ccccc4)N=C(c4ccccc4)NN3c3ccccc3)N(c3ccccc3)N2)cc1
InChIInChI=1S/C44H42N8/c1-7-21-35(22-8-1)43-45-49(37-25-11-3-12-26-37)41(50(46-43)38-27-13-4-14-28-38)33-19-20-34-42-51(39-29-15-5-16-30-39)47-44(36-23-9-2-10-24-36)48-52(42)40-31-17-6-18-32-40/h1-18,21-32,41-42H,19-20,33-34H2,(H,45,46)(H,47,48)
InChIKeyDIWSEKOCJGAXIV-UHFFFAOYSA-N
MW682.88 g/mol
LogP8.99
Rot. Bonds11

About 2,4,6-triphenyl-3-[4-(2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazin-3-yl)butyl]-1,3-dihydro-1,2,4,5-tetrazine

2,4,6-triphenyl-3-[4-(2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazin-3-yl)butyl]-1,3-dihydro-1,2,4,5-tetrazine (PubChem CID 90486736) has the molecular formula C44H42N8 and a molecular weight of 682.88 g/mol. Its IUPAC name is 2,4,6-triphenyl-3-[4-(2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazin-3-yl)butyl]-1,3-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Name2,4,6-triphenyl-3-[4-(2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazin-3-yl)butyl]-1,3-dihydro-1,2,4,5-tetrazine
PubChem CID90486736
Molecular FormulaC44H42N8
Molecular Weight682.88 g/mol
Exact Mass682.35
IUPAC Name2,4,6-triphenyl-3-[4-(2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazin-3-yl)butyl]-1,3-dihydro-1,2,4,5-tetrazine
SMILESc1ccc(C2=NN(c3ccccc3)C(CCCCC3N(c4ccccc4)N=C(c4ccccc4)NN3c3ccccc3)N(c3ccccc3)N2)cc1
InChIInChI=1S/C44H42N8/c1-7-21-35(22-8-1)43-45-49(37-25-11-3-12-26-37)41(50(46-43)38-27-13-4-14-28-38)33-19-20-34-42-51(39-29-15-5-16-30-39)47-44(36-23-9-2-10-24-36)48-52(42)40-31-17-6-18-32-40/h1-18,21-32,41-42H,19-20,33-34H2,(H,45,46)(H,47,48)
InChIKeyDIWSEKOCJGAXIV-UHFFFAOYSA-N
XLogP8.99
TPSA61.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.88
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,4,6-triphenyl-3-[4-(2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazin-3-yl)butyl]-1,3-dihydro-1,2,4,5-tetrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-triphenyl-3-[4-(2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazin-3-yl)butyl]-1,3-dihydro-1,2,4,5-tetrazine?
The IUPAC name of 2,4,6-triphenyl-3-[4-(2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazin-3-yl)butyl]-1,3-dihydro-1,2,4,5-tetrazine (CID 90486736) is 2,4,6-triphenyl-3-[4-(2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazin-3-yl)butyl]-1,3-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for 2,4,6-triphenyl-3-[4-(2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazin-3-yl)butyl]-1,3-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for 2,4,6-triphenyl-3-[4-(2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazin-3-yl)butyl]-1,3-dihydro-1,2,4,5-tetrazine is c1ccc(C2=NN(c3ccccc3)C(CCCCC3N(c4ccccc4)N=C(c4ccccc4)NN3c3ccccc3)N(c3ccccc3)N2)cc1.
What is the InChIKey of 2,4,6-triphenyl-3-[4-(2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazin-3-yl)butyl]-1,3-dihydro-1,2,4,5-tetrazine?
The InChIKey is DIWSEKOCJGAXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N8/c1-7-21-35(22-8-1)43-45-49(37-25-11-3-12-26-37)41(50(46-43)38-27-13-4-14-28-38)33-19-20-34-42-51(39-29-15-5-16-30-39)47-44(36-23-9-2-10-24-36)48-52(42)40-31-17-6-18-32-40/h1-18,21-32,41-42H,19-20,33-34H2,(H,45,46)(H,47,48).
What are the key properties of 2,4,6-triphenyl-3-[4-(2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazin-3-yl)butyl]-1,3-dihydro-1,2,4,5-tetrazine?
2,4,6-triphenyl-3-[4-(2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazin-3-yl)butyl]-1,3-dihydro-1,2,4,5-tetrazine has a molecular weight of 682.88 g/mol, XLogP of 8.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triphenyl-3-[4-(2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazin-3-yl)butyl]-1,3-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 90486736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).