diethyl 7-isocyano-2,12-dimethyl-7-(4-methylphenyl)sulfonyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecanedioate

C47H65NO6S — CID 11205013

IUPACdiethyl 7-isocyano-2,12-dimethyl-7-(4-methylphenyl)sulfonyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecanedioate
SMILES[C-]#[N+]C(CCCCC(C)(C(=O)OCC)c1ccc(CC(C)C)cc1)(CCCCC(C)(C(=O)OCC)c1ccc(CC(C)C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C47H65NO6S/c1-11-53-43(49)45(8,40-23-19-38(20-24-40)33-35(3)4)29-13-15-31-47(48-10,55(51,52)42-27-17-37(7)18-28-42)32-16-14-30-46(9,44(50)54-12-2)41-25-21-39(22-26-41)34-36(5)6/h17-28,35-36H,11-16,29-34H2,1-9H3
InChIKeyISWYPJUVJIWHEP-UHFFFAOYSA-N
MW772.10 g/mol
LogP10.94
Rot. Bonds22

About diethyl 7-isocyano-2,12-dimethyl-7-(4-methylphenyl)sulfonyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecanedioate

diethyl 7-isocyano-2,12-dimethyl-7-(4-methylphenyl)sulfonyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecanedioate (PubChem CID 11205013) has the molecular formula C47H65NO6S and a molecular weight of 772.10 g/mol. Its IUPAC name is diethyl 7-isocyano-2,12-dimethyl-7-(4-methylphenyl)sulfonyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecanedioate.

Molecular Properties

Compound Namediethyl 7-isocyano-2,12-dimethyl-7-(4-methylphenyl)sulfonyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecanedioate
PubChem CID11205013
Molecular FormulaC47H65NO6S
Molecular Weight772.10 g/mol
Exact Mass771.45
IUPAC Namediethyl 7-isocyano-2,12-dimethyl-7-(4-methylphenyl)sulfonyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecanedioate
SMILES[C-]#[N+]C(CCCCC(C)(C(=O)OCC)c1ccc(CC(C)C)cc1)(CCCCC(C)(C(=O)OCC)c1ccc(CC(C)C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C47H65NO6S/c1-11-53-43(49)45(8,40-23-19-38(20-24-40)33-35(3)4)29-13-15-31-47(48-10,55(51,52)42-27-17-37(7)18-28-42)32-16-14-30-46(9,44(50)54-12-2)41-25-21-39(22-26-41)34-36(5)6/h17-28,35-36H,11-16,29-34H2,1-9H3
InChIKeyISWYPJUVJIWHEP-UHFFFAOYSA-N
XLogP10.94
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.10
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 diethyl 7-isocyano-2,12-dimethyl-7-(4-methylphenyl)sulfonyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecanedioate?
The IUPAC name of diethyl 7-isocyano-2,12-dimethyl-7-(4-methylphenyl)sulfonyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecanedioate (CID 11205013) is diethyl 7-isocyano-2,12-dimethyl-7-(4-methylphenyl)sulfonyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecanedioate.
What is the SMILES notation for diethyl 7-isocyano-2,12-dimethyl-7-(4-methylphenyl)sulfonyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecanedioate?
The canonical SMILES for diethyl 7-isocyano-2,12-dimethyl-7-(4-methylphenyl)sulfonyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecanedioate is [C-]#[N+]C(CCCCC(C)(C(=O)OCC)c1ccc(CC(C)C)cc1)(CCCCC(C)(C(=O)OCC)c1ccc(CC(C)C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl 7-isocyano-2,12-dimethyl-7-(4-methylphenyl)sulfonyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecanedioate?
The InChIKey is ISWYPJUVJIWHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H65NO6S/c1-11-53-43(49)45(8,40-23-19-38(20-24-40)33-35(3)4)29-13-15-31-47(48-10,55(51,52)42-27-17-37(7)18-28-42)32-16-14-30-46(9,44(50)54-12-2)41-25-21-39(22-26-41)34-36(5)6/h17-28,35-36H,11-16,29-34H2,1-9H3.
What are the key properties of diethyl 7-isocyano-2,12-dimethyl-7-(4-methylphenyl)sulfonyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecanedioate?
diethyl 7-isocyano-2,12-dimethyl-7-(4-methylphenyl)sulfonyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecanedioate has a molecular weight of 772.10 g/mol, XLogP of 10.94, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-isocyano-2,12-dimethyl-7-(4-methylphenyl)sulfonyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecanedioate is sourced from PubChem (CID 11205013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).