(2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C49H32N4O5 — CID 18339590

IUPAC(2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3C)[nH]n2c1OC(=O)c1ccc(OC#CC#CC#CC#CC#CC#CC#CC#CC#C)cc1
InChIInChI=1S/C49H32N4O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-56-40-27-25-39(26-28-40)48(54)58-47-43(50-7)42(49(55)57-44-37(5)32-35(3)33-38(44)6)46-51-45(52-53(46)47)41-29-24-34(2)31-36(41)4/h1,24-29,31,35,37-38,44H,32-33H2,2-6H3,(H,51,52)
InChIKeyLXBDFHQSFDXQBU-UHFFFAOYSA-N
MW756.82 g/mol
LogP6.94
Rot. Bonds6

About (2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 18339590) has the molecular formula C49H32N4O5 and a molecular weight of 756.82 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID18339590
Molecular FormulaC49H32N4O5
Molecular Weight756.82 g/mol
Exact Mass756.24
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3C)[nH]n2c1OC(=O)c1ccc(OC#CC#CC#CC#CC#CC#CC#CC#CC#C)cc1
InChIInChI=1S/C49H32N4O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-56-40-27-25-39(26-28-40)48(54)58-47-43(50-7)42(49(55)57-44-37(5)32-35(3)33-38(44)6)46-51-45(52-53(46)47)41-29-24-34(2)31-36(41)4/h1,24-29,31,35,37-38,44H,32-33H2,2-6H3,(H,51,52)
InChIKeyLXBDFHQSFDXQBU-UHFFFAOYSA-N
XLogP6.94
TPSA99.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.82
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 18339590) is (2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3C)[nH]n2c1OC(=O)c1ccc(OC#CC#CC#CC#CC#CC#CC#CC#CC#C)cc1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is LXBDFHQSFDXQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N4O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-56-40-27-25-39(26-28-40)48(54)58-47-43(50-7)42(49(55)57-44-37(5)32-35(3)33-38(44)6)46-51-45(52-53(46)47)41-29-24-34(2)31-36(41)4/h1,24-29,31,35,37-38,44H,32-33H2,2-6H3,(H,51,52).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 756.82 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 18339590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).