[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-ethynylperoxyethyl)carbamate

C39H51N5O6 — CID 23516492

IUPAC[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-ethynylperoxyethyl)carbamate
SMILES[C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)ccc3C)[nH]n2c1OC(=O)N(CCOOC#C)CCOOC#C
InChIInChI=1S/C39H51N5O6/c1-12-46-48-18-16-43(17-19-49-47-13-2)38(45)50-37-34(40-11)32(36-41-35(42-44(36)37)30-22-26(5)14-15-28(30)7)24-31-29(20-25(3)4)21-27(6)23-33(31)39(8,9)10/h1-2,14-15,22,25,27,29,31,33H,16-21,23-24H2,3-10H3,(H,41,42)
InChIKeyDQGNMPHSSJPTBW-UHFFFAOYSA-N
MW685.87 g/mol
LogP8.29
Rot. Bonds14

About [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-ethynylperoxyethyl)carbamate

[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-ethynylperoxyethyl)carbamate (PubChem CID 23516492) has the molecular formula C39H51N5O6 and a molecular weight of 685.87 g/mol. Its IUPAC name is [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-ethynylperoxyethyl)carbamate.

Molecular Properties

Compound Name[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-ethynylperoxyethyl)carbamate
PubChem CID23516492
Molecular FormulaC39H51N5O6
Molecular Weight685.87 g/mol
Exact Mass685.38
IUPAC Name[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-ethynylperoxyethyl)carbamate
SMILES[C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)ccc3C)[nH]n2c1OC(=O)N(CCOOC#C)CCOOC#C
InChIInChI=1S/C39H51N5O6/c1-12-46-48-18-16-43(17-19-49-47-13-2)38(45)50-37-34(40-11)32(36-41-35(42-44(36)37)30-22-26(5)14-15-28(30)7)24-31-29(20-25(3)4)21-27(6)23-33(31)39(8,9)10/h1-2,14-15,22,25,27,29,31,33H,16-21,23-24H2,3-10H3,(H,41,42)
InChIKeyDQGNMPHSSJPTBW-UHFFFAOYSA-N
XLogP8.29
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.87
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-ethynylperoxyethyl)carbamate?
The IUPAC name of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-ethynylperoxyethyl)carbamate (CID 23516492) is [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-ethynylperoxyethyl)carbamate.
What is the SMILES notation for [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-ethynylperoxyethyl)carbamate?
The canonical SMILES for [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-ethynylperoxyethyl)carbamate is [C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)ccc3C)[nH]n2c1OC(=O)N(CCOOC#C)CCOOC#C.
What is the InChIKey of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-ethynylperoxyethyl)carbamate?
The InChIKey is DQGNMPHSSJPTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N5O6/c1-12-46-48-18-16-43(17-19-49-47-13-2)38(45)50-37-34(40-11)32(36-41-35(42-44(36)37)30-22-26(5)14-15-28(30)7)24-31-29(20-25(3)4)21-27(6)23-33(31)39(8,9)10/h1-2,14-15,22,25,27,29,31,33H,16-21,23-24H2,3-10H3,(H,41,42).
What are the key properties of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-ethynylperoxyethyl)carbamate?
[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-ethynylperoxyethyl)carbamate has a molecular weight of 685.87 g/mol, XLogP of 8.29, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(2-ethynylperoxyethyl)carbamate is sourced from PubChem (CID 23516492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).