[2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-octadecylbenzoate

C49H70N4O2 — CID 58828118

IUPAC[2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-octadecylbenzoate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3C)[nH]n2c1OC(=O)c1ccc(CCCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C49H70N4O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-40-26-28-41(29-27-40)49(54)55-48-45(50-7)44(34-43-38(5)32-36(3)33-39(43)6)47-51-46(52-53(47)48)42-30-25-35(2)31-37(42)4/h25-31,36,38-39,43H,8-24,32-34H2,1-6H3,(H,51,52)
InChIKeyVXYRPTGSHUMRRY-UHFFFAOYSA-N
MW747.12 g/mol
LogP14.38
Rot. Bonds22

About [2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-octadecylbenzoate

[2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-octadecylbenzoate (PubChem CID 58828118) has the molecular formula C49H70N4O2 and a molecular weight of 747.12 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-octadecylbenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-octadecylbenzoate
PubChem CID58828118
Molecular FormulaC49H70N4O2
Molecular Weight747.12 g/mol
Exact Mass746.55
IUPAC Name[2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-octadecylbenzoate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3C)[nH]n2c1OC(=O)c1ccc(CCCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C49H70N4O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-40-26-28-41(29-27-40)49(54)55-48-45(50-7)44(34-43-38(5)32-36(3)33-39(43)6)47-51-46(52-53(47)48)42-30-25-35(2)31-37(42)4/h25-31,36,38-39,43H,8-24,32-34H2,1-6H3,(H,51,52)
InChIKeyVXYRPTGSHUMRRY-UHFFFAOYSA-N
XLogP14.38
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.12
LogP ≤ 514.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-octadecylbenzoate?
The IUPAC name of [2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-octadecylbenzoate (CID 58828118) is [2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-octadecylbenzoate.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-octadecylbenzoate?
The canonical SMILES for [2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-octadecylbenzoate is [C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3C)[nH]n2c1OC(=O)c1ccc(CCCCCCCCCCCCCCCCCC)cc1.
What is the InChIKey of [2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-octadecylbenzoate?
The InChIKey is VXYRPTGSHUMRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H70N4O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-40-26-28-41(29-27-40)49(54)55-48-45(50-7)44(34-43-38(5)32-36(3)33-39(43)6)47-51-46(52-53(47)48)42-30-25-35(2)31-37(42)4/h25-31,36,38-39,43H,8-24,32-34H2,1-6H3,(H,51,52).
What are the key properties of [2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-octadecylbenzoate?
[2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-octadecylbenzoate has a molecular weight of 747.12 g/mol, XLogP of 14.38, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)-6-isocyano-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 4-octadecylbenzoate is sourced from PubChem (CID 58828118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).