8-isocyano-3,13-dimethyl-3,13-bis(4-methylphenyl)-8-(4-methylphenyl)sulfonylpentadecane-2,14-dione

C39H49NO4S — CID 20631165

IUPAC8-isocyano-3,13-dimethyl-3,13-bis(4-methylphenyl)-8-(4-methylphenyl)sulfonylpentadecane-2,14-dione
SMILES[C-]#[N+]C(CCCCC(C)(C(C)=O)c1ccc(C)cc1)(CCCCC(C)(C(C)=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C39H49NO4S/c1-29-13-19-34(20-14-29)37(6,32(4)41)25-9-11-27-39(40-8,45(43,44)36-23-17-31(3)18-24-36)28-12-10-26-38(7,33(5)42)35-21-15-30(2)16-22-35/h13-24H,9-12,25-28H2,1-7H3
InChIKeyHLUSTIQTAPUHCP-UHFFFAOYSA-N
MW627.89 g/mol
LogP9.22
Rot. Bonds16

About 8-isocyano-3,13-dimethyl-3,13-bis(4-methylphenyl)-8-(4-methylphenyl)sulfonylpentadecane-2,14-dione

8-isocyano-3,13-dimethyl-3,13-bis(4-methylphenyl)-8-(4-methylphenyl)sulfonylpentadecane-2,14-dione (PubChem CID 20631165) has the molecular formula C39H49NO4S and a molecular weight of 627.89 g/mol. Its IUPAC name is 8-isocyano-3,13-dimethyl-3,13-bis(4-methylphenyl)-8-(4-methylphenyl)sulfonylpentadecane-2,14-dione.

Molecular Properties

Compound Name8-isocyano-3,13-dimethyl-3,13-bis(4-methylphenyl)-8-(4-methylphenyl)sulfonylpentadecane-2,14-dione
PubChem CID20631165
Molecular FormulaC39H49NO4S
Molecular Weight627.89 g/mol
Exact Mass627.34
IUPAC Name8-isocyano-3,13-dimethyl-3,13-bis(4-methylphenyl)-8-(4-methylphenyl)sulfonylpentadecane-2,14-dione
SMILES[C-]#[N+]C(CCCCC(C)(C(C)=O)c1ccc(C)cc1)(CCCCC(C)(C(C)=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C39H49NO4S/c1-29-13-19-34(20-14-29)37(6,32(4)41)25-9-11-27-39(40-8,45(43,44)36-23-17-31(3)18-24-36)28-12-10-26-38(7,33(5)42)35-21-15-30(2)16-22-35/h13-24H,9-12,25-28H2,1-7H3
InChIKeyHLUSTIQTAPUHCP-UHFFFAOYSA-N
XLogP9.22
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.89
LogP ≤ 59.22
H-Bond Donors ≤ 50
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'}

Analyze 8-isocyano-3,13-dimethyl-3,13-bis(4-methylphenyl)-8-(4-methylphenyl)sulfonylpentadecane-2,14-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-isocyano-3,13-dimethyl-3,13-bis(4-methylphenyl)-8-(4-methylphenyl)sulfonylpentadecane-2,14-dione?
The IUPAC name of 8-isocyano-3,13-dimethyl-3,13-bis(4-methylphenyl)-8-(4-methylphenyl)sulfonylpentadecane-2,14-dione (CID 20631165) is 8-isocyano-3,13-dimethyl-3,13-bis(4-methylphenyl)-8-(4-methylphenyl)sulfonylpentadecane-2,14-dione.
What is the SMILES notation for 8-isocyano-3,13-dimethyl-3,13-bis(4-methylphenyl)-8-(4-methylphenyl)sulfonylpentadecane-2,14-dione?
The canonical SMILES for 8-isocyano-3,13-dimethyl-3,13-bis(4-methylphenyl)-8-(4-methylphenyl)sulfonylpentadecane-2,14-dione is [C-]#[N+]C(CCCCC(C)(C(C)=O)c1ccc(C)cc1)(CCCCC(C)(C(C)=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 8-isocyano-3,13-dimethyl-3,13-bis(4-methylphenyl)-8-(4-methylphenyl)sulfonylpentadecane-2,14-dione?
The InChIKey is HLUSTIQTAPUHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49NO4S/c1-29-13-19-34(20-14-29)37(6,32(4)41)25-9-11-27-39(40-8,45(43,44)36-23-17-31(3)18-24-36)28-12-10-26-38(7,33(5)42)35-21-15-30(2)16-22-35/h13-24H,9-12,25-28H2,1-7H3.
What are the key properties of 8-isocyano-3,13-dimethyl-3,13-bis(4-methylphenyl)-8-(4-methylphenyl)sulfonylpentadecane-2,14-dione?
8-isocyano-3,13-dimethyl-3,13-bis(4-methylphenyl)-8-(4-methylphenyl)sulfonylpentadecane-2,14-dione has a molecular weight of 627.89 g/mol, XLogP of 9.22, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isocyano-3,13-dimethyl-3,13-bis(4-methylphenyl)-8-(4-methylphenyl)sulfonylpentadecane-2,14-dione is sourced from PubChem (CID 20631165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).