[5-butyl-2-(dicyanomethylidene)-4-(3,5,5-trimethylhexanoyloxy)-1,3-benzodithiol-7-yl] 3,5,5-trimethylhexanoate

C32H44N2O4S2 — CID 170016811

IUPAC[5-butyl-2-(dicyanomethylidene)-4-(3,5,5-trimethylhexanoyloxy)-1,3-benzodithiol-7-yl] 3,5,5-trimethylhexanoate
SMILESCCCCc1cc(OC(=O)CC(C)CC(C)(C)C)c2c(c1OC(=O)CC(C)CC(C)(C)C)SC(=C(C#N)C#N)S2
InChIInChI=1S/C32H44N2O4S2/c1-10-11-12-22-15-24(37-25(35)13-20(2)16-31(4,5)6)28-29(40-30(39-28)23(18-33)19-34)27(22)38-26(36)14-21(3)17-32(7,8)9/h15,20-21H,10-14,16-17H2,1-9H3
InChIKeyGQIDOMPYNIVONA-UHFFFAOYSA-N
MW584.85 g/mol
LogP9.22
Rot. Bonds11

About [5-butyl-2-(dicyanomethylidene)-4-(3,5,5-trimethylhexanoyloxy)-1,3-benzodithiol-7-yl] 3,5,5-trimethylhexanoate

[5-butyl-2-(dicyanomethylidene)-4-(3,5,5-trimethylhexanoyloxy)-1,3-benzodithiol-7-yl] 3,5,5-trimethylhexanoate (PubChem CID 170016811) has the molecular formula C32H44N2O4S2 and a molecular weight of 584.85 g/mol. Its IUPAC name is [5-butyl-2-(dicyanomethylidene)-4-(3,5,5-trimethylhexanoyloxy)-1,3-benzodithiol-7-yl] 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name[5-butyl-2-(dicyanomethylidene)-4-(3,5,5-trimethylhexanoyloxy)-1,3-benzodithiol-7-yl] 3,5,5-trimethylhexanoate
PubChem CID170016811
Molecular FormulaC32H44N2O4S2
Molecular Weight584.85 g/mol
Exact Mass584.27
IUPAC Name[5-butyl-2-(dicyanomethylidene)-4-(3,5,5-trimethylhexanoyloxy)-1,3-benzodithiol-7-yl] 3,5,5-trimethylhexanoate
SMILESCCCCc1cc(OC(=O)CC(C)CC(C)(C)C)c2c(c1OC(=O)CC(C)CC(C)(C)C)SC(=C(C#N)C#N)S2
InChIInChI=1S/C32H44N2O4S2/c1-10-11-12-22-15-24(37-25(35)13-20(2)16-31(4,5)6)28-29(40-30(39-28)23(18-33)19-34)27(22)38-26(36)14-21(3)17-32(7,8)9/h15,20-21H,10-14,16-17H2,1-9H3
InChIKeyGQIDOMPYNIVONA-UHFFFAOYSA-N
XLogP9.22
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.85
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-butyl-2-(dicyanomethylidene)-4-(3,5,5-trimethylhexanoyloxy)-1,3-benzodithiol-7-yl] 3,5,5-trimethylhexanoate?
The IUPAC name of [5-butyl-2-(dicyanomethylidene)-4-(3,5,5-trimethylhexanoyloxy)-1,3-benzodithiol-7-yl] 3,5,5-trimethylhexanoate (CID 170016811) is [5-butyl-2-(dicyanomethylidene)-4-(3,5,5-trimethylhexanoyloxy)-1,3-benzodithiol-7-yl] 3,5,5-trimethylhexanoate.
What is the SMILES notation for [5-butyl-2-(dicyanomethylidene)-4-(3,5,5-trimethylhexanoyloxy)-1,3-benzodithiol-7-yl] 3,5,5-trimethylhexanoate?
The canonical SMILES for [5-butyl-2-(dicyanomethylidene)-4-(3,5,5-trimethylhexanoyloxy)-1,3-benzodithiol-7-yl] 3,5,5-trimethylhexanoate is CCCCc1cc(OC(=O)CC(C)CC(C)(C)C)c2c(c1OC(=O)CC(C)CC(C)(C)C)SC(=C(C#N)C#N)S2.
What is the InChIKey of [5-butyl-2-(dicyanomethylidene)-4-(3,5,5-trimethylhexanoyloxy)-1,3-benzodithiol-7-yl] 3,5,5-trimethylhexanoate?
The InChIKey is GQIDOMPYNIVONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O4S2/c1-10-11-12-22-15-24(37-25(35)13-20(2)16-31(4,5)6)28-29(40-30(39-28)23(18-33)19-34)27(22)38-26(36)14-21(3)17-32(7,8)9/h15,20-21H,10-14,16-17H2,1-9H3.
What are the key properties of [5-butyl-2-(dicyanomethylidene)-4-(3,5,5-trimethylhexanoyloxy)-1,3-benzodithiol-7-yl] 3,5,5-trimethylhexanoate?
[5-butyl-2-(dicyanomethylidene)-4-(3,5,5-trimethylhexanoyloxy)-1,3-benzodithiol-7-yl] 3,5,5-trimethylhexanoate has a molecular weight of 584.85 g/mol, XLogP of 9.22, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-butyl-2-(dicyanomethylidene)-4-(3,5,5-trimethylhexanoyloxy)-1,3-benzodithiol-7-yl] 3,5,5-trimethylhexanoate is sourced from PubChem (CID 170016811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).