(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C52H76N4O3 — CID 20646260

IUPAC(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(Cc4cc(C(C)(C)CC(C)(C)C)ccc4OCCCCCCCC)c3)nc2c1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C
InChIInChI=1S/C52H76N4O3/c1-16-17-18-19-20-21-26-58-43-25-24-39(52(13,14)33-49(4,5)6)31-38(43)30-37-29-36(23-22-35(37)3)46-54-47-44(42(53-15)32-56(47)55-46)48(57)59-45-40(50(7,8)9)27-34(2)28-41(45)51(10,11)12/h22-25,29,31-32,34,40-41,45H,16-21,26-28,30,33H2,1-14H3,(H,54,55)
InChIKeyQCAAMJPOFCDEOU-UHFFFAOYSA-N
MW805.20 g/mol
LogP14.51
Rot. Bonds15

About (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20646260) has the molecular formula C52H76N4O3 and a molecular weight of 805.20 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20646260
Molecular FormulaC52H76N4O3
Molecular Weight805.20 g/mol
Exact Mass804.59
IUPAC Name(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(Cc4cc(C(C)(C)CC(C)(C)C)ccc4OCCCCCCCC)c3)nc2c1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C
InChIInChI=1S/C52H76N4O3/c1-16-17-18-19-20-21-26-58-43-25-24-39(52(13,14)33-49(4,5)6)31-38(43)30-37-29-36(23-22-35(37)3)46-54-47-44(42(53-15)32-56(47)55-46)48(57)59-45-40(50(7,8)9)27-34(2)28-41(45)51(10,11)12/h22-25,29,31-32,34,40-41,45H,16-21,26-28,30,33H2,1-14H3,(H,54,55)
InChIKeyQCAAMJPOFCDEOU-UHFFFAOYSA-N
XLogP14.51
TPSA72.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.20
LogP ≤ 514.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-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 (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20646260) is (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(Cc4cc(C(C)(C)CC(C)(C)C)ccc4OCCCCCCCC)c3)nc2c1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.
What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is QCAAMJPOFCDEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76N4O3/c1-16-17-18-19-20-21-26-58-43-25-24-39(52(13,14)33-49(4,5)6)31-38(43)30-37-29-36(23-22-35(37)3)46-54-47-44(42(53-15)32-56(47)55-46)48(57)59-45-40(50(7,8)9)27-34(2)28-41(45)51(10,11)12/h22-25,29,31-32,34,40-41,45H,16-21,26-28,30,33H2,1-14H3,(H,54,55).
What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 805.20 g/mol, XLogP of 14.51, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20646260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).