(2,6-ditert-butylcyclohexyl) 2-(4-tert-butyl-2-methylphenyl)-5-(diethylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;N,N-dimethylacetamide

C41H62N6O5 — CID 91285831

IUPAC(2,6-ditert-butylcyclohexyl) 2-(4-tert-butyl-2-methylphenyl)-5-(diethylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;N,N-dimethylacetamide
SMILESCC(=O)N(C)C.[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CCCC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3C)[nH]n2c1OC(=O)N(CC)CC
InChIInChI=1S/C37H53N5O4.C4H9NO/c1-14-41(15-2)34(44)46-32-28(38-13)27(33(43)45-29-25(36(7,8)9)17-16-18-26(29)37(10,11)12)31-39-30(40-42(31)32)24-20-19-23(21-22(24)3)35(4,5)6;1-4(6)5(2)3/h19-21,25-26,29H,14-18H2,1-12H3,(H,39,40);1-3H3
InChIKeyFTBTWNOCQRSLPA-UHFFFAOYSA-N
MW718.98 g/mol
LogP9.46
Rot. Bonds6

About (2,6-ditert-butylcyclohexyl) 2-(4-tert-butyl-2-methylphenyl)-5-(diethylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;N,N-dimethylacetamide

(2,6-ditert-butylcyclohexyl) 2-(4-tert-butyl-2-methylphenyl)-5-(diethylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;N,N-dimethylacetamide (PubChem CID 91285831) has the molecular formula C41H62N6O5 and a molecular weight of 718.98 g/mol. Its IUPAC name is (2,6-ditert-butylcyclohexyl) 2-(4-tert-butyl-2-methylphenyl)-5-(diethylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;N,N-dimethylacetamide.

Molecular Properties

Compound Name(2,6-ditert-butylcyclohexyl) 2-(4-tert-butyl-2-methylphenyl)-5-(diethylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;N,N-dimethylacetamide
PubChem CID91285831
Molecular FormulaC41H62N6O5
Molecular Weight718.98 g/mol
Exact Mass718.48
IUPAC Name(2,6-ditert-butylcyclohexyl) 2-(4-tert-butyl-2-methylphenyl)-5-(diethylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;N,N-dimethylacetamide
SMILESCC(=O)N(C)C.[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CCCC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3C)[nH]n2c1OC(=O)N(CC)CC
InChIInChI=1S/C37H53N5O4.C4H9NO/c1-14-41(15-2)34(44)46-32-28(38-13)27(33(43)45-29-25(36(7,8)9)17-16-18-26(29)37(10,11)12)31-39-30(40-42(31)32)24-20-19-23(21-22(24)3)35(4,5)6;1-4(6)5(2)3/h19-21,25-26,29H,14-18H2,1-12H3,(H,39,40);1-3H3
InChIKeyFTBTWNOCQRSLPA-UHFFFAOYSA-N
XLogP9.46
TPSA113.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.98
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butylcyclohexyl) 2-(4-tert-butyl-2-methylphenyl)-5-(diethylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;N,N-dimethylacetamide?
The IUPAC name of (2,6-ditert-butylcyclohexyl) 2-(4-tert-butyl-2-methylphenyl)-5-(diethylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;N,N-dimethylacetamide (CID 91285831) is (2,6-ditert-butylcyclohexyl) 2-(4-tert-butyl-2-methylphenyl)-5-(diethylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;N,N-dimethylacetamide.
What is the SMILES notation for (2,6-ditert-butylcyclohexyl) 2-(4-tert-butyl-2-methylphenyl)-5-(diethylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;N,N-dimethylacetamide?
The canonical SMILES for (2,6-ditert-butylcyclohexyl) 2-(4-tert-butyl-2-methylphenyl)-5-(diethylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;N,N-dimethylacetamide is CC(=O)N(C)C.[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CCCC2C(C)(C)C)c2nc(-c3ccc(C(C)(C)C)cc3C)[nH]n2c1OC(=O)N(CC)CC.
What is the InChIKey of (2,6-ditert-butylcyclohexyl) 2-(4-tert-butyl-2-methylphenyl)-5-(diethylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;N,N-dimethylacetamide?
The InChIKey is FTBTWNOCQRSLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N5O4.C4H9NO/c1-14-41(15-2)34(44)46-32-28(38-13)27(33(43)45-29-25(36(7,8)9)17-16-18-26(29)37(10,11)12)31-39-30(40-42(31)32)24-20-19-23(21-22(24)3)35(4,5)6;1-4(6)5(2)3/h19-21,25-26,29H,14-18H2,1-12H3,(H,39,40);1-3H3.
What are the key properties of (2,6-ditert-butylcyclohexyl) 2-(4-tert-butyl-2-methylphenyl)-5-(diethylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;N,N-dimethylacetamide?
(2,6-ditert-butylcyclohexyl) 2-(4-tert-butyl-2-methylphenyl)-5-(diethylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;N,N-dimethylacetamide has a molecular weight of 718.98 g/mol, XLogP of 9.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butylcyclohexyl) 2-(4-tert-butyl-2-methylphenyl)-5-(diethylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;N,N-dimethylacetamide is sourced from PubChem (CID 91285831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).