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

C51H75N5O5S — CID 20580406

IUPAC(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(CCCCCCCC)ccc4OCCCCCCCC)c3)nc2c1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C
InChIInChI=1S/C51H75N5O5S/c1-12-14-16-18-20-22-24-37-26-28-43(59-29-23-21-19-17-15-13-2)44(32-37)61-62(58)55-41-33-38(27-25-36(41)4)47-53-48-45(42(52-11)34-56(48)54-47)49(57)60-46-39(50(5,6)7)30-35(3)31-40(46)51(8,9)10/h25-28,32-35,39-40,46,55H,12-24,29-31H2,1-10H3,(H,53,54)
InChIKeyMUCWNNYNELUOLK-UHFFFAOYSA-N
MW870.26 g/mol
LogP14.18
Rot. Bonds22

About (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenoxy)sulfinylamino]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-octylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20580406) has the molecular formula C51H75N5O5S and a molecular weight of 870.26 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenoxy)sulfinylamino]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-octylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20580406
Molecular FormulaC51H75N5O5S
Molecular Weight870.26 g/mol
Exact Mass869.55
IUPAC Name(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(CCCCCCCC)ccc4OCCCCCCCC)c3)nc2c1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C
InChIInChI=1S/C51H75N5O5S/c1-12-14-16-18-20-22-24-37-26-28-43(59-29-23-21-19-17-15-13-2)44(32-37)61-62(58)55-41-33-38(27-25-36(41)4)47-53-48-45(42(52-11)34-56(48)54-47)49(57)60-46-39(50(5,6)7)30-35(3)31-40(46)51(8,9)10/h25-28,32-35,39-40,46,55H,12-24,29-31H2,1-10H3,(H,53,54)
InChIKeyMUCWNNYNELUOLK-UHFFFAOYSA-N
XLogP14.18
TPSA111.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.26
LogP ≤ 514.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-octylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-(2-methylbutan-2-yl)phenoxy]tetradecanoylamino]propanoic acid;sulfur dioxide
CID 90797291
4-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-4-methylphenoxy]pentanoic acid
CID 54412745
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[3-[[2-[1-(methanesulfonamido)-1-oxopropan-2-yl]oxy-5-methylphenyl]methyl]-4-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 58805868
6-(2,2-dimethylpropanoyl)-5-isocyano-2-[4-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-1,3a,6,6a-tetrahydrocyclopenta[d]imidazole
CID 59085290
(2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate
CID 18739463
(2,4,6-trimethylcyclohexyl) 5-(dioctylcarbamoyl)-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20751779
[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexanecarbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20816753
(2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-tert-butylphenyl)-6-isocyano-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20731345
4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889
(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 10327531
N-[5-[(4-hexoxy-3-methoxyphenyl)methylamino]-2-methylphenyl]acetamide
CID 78895384
(2-isocyano-4-pentylphenyl) 4-(7-acetyloxyheptyl)benzoate
CID 21049716

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenoxy)sulfinylamino]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-octylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20580406) is (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenoxy)sulfinylamino]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-octylphenoxy)sulfinylamino]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-octylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(CCCCCCCC)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-octylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is MUCWNNYNELUOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H75N5O5S/c1-12-14-16-18-20-22-24-37-26-28-43(59-29-23-21-19-17-15-13-2)44(32-37)61-62(58)55-41-33-38(27-25-36(41)4)47-53-48-45(42(52-11)34-56(48)54-47)49(57)60-46-39(50(5,6)7)30-35(3)31-40(46)51(8,9)10/h25-28,32-35,39-40,46,55H,12-24,29-31H2,1-10H3,(H,53,54).
What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(2-octoxy-5-octylphenoxy)sulfinylamino]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-octylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 870.26 g/mol, XLogP of 14.18, 22 rotatable bonds, 2 hydrogen bond donors, and 7 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-octylphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20580406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).