[6-[cyano(isocyano)methylidene]-9-(cyclohexanecarbonyloxy)-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] cyclohexanecarboxylate

C38H32N2O4S2 — CID 58453141

IUPAC[6-[cyano(isocyano)methylidene]-9-(cyclohexanecarbonyloxy)-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] cyclohexanecarboxylate
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C3CCCCC3)c3c(c(OC(=O)C4CCCCC4)c2S1)C1c2ccccc2C3c2ccccc21
InChIInChI=1S/C38H32N2O4S2/c1-40-27(20-39)38-45-34-32(43-36(41)21-12-4-2-5-13-21)30-28-23-16-8-10-18-25(23)29(26-19-11-9-17-24(26)28)31(30)33(35(34)46-38)44-37(42)22-14-6-3-7-15-22/h8-11,16-19,21-22,28-29H,2-7,12-15H2
InChIKeyAGISGNKPOPDGIS-UHFFFAOYSA-N
MW644.82 g/mol
LogP9.45
Rot. Bonds4

About [6-[cyano(isocyano)methylidene]-9-(cyclohexanecarbonyloxy)-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] cyclohexanecarboxylate

[6-[cyano(isocyano)methylidene]-9-(cyclohexanecarbonyloxy)-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] cyclohexanecarboxylate (PubChem CID 58453141) has the molecular formula C38H32N2O4S2 and a molecular weight of 644.82 g/mol. Its IUPAC name is [6-[cyano(isocyano)methylidene]-9-(cyclohexanecarbonyloxy)-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[6-[cyano(isocyano)methylidene]-9-(cyclohexanecarbonyloxy)-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] cyclohexanecarboxylate
PubChem CID58453141
Molecular FormulaC38H32N2O4S2
Molecular Weight644.82 g/mol
Exact Mass644.18
IUPAC Name[6-[cyano(isocyano)methylidene]-9-(cyclohexanecarbonyloxy)-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] cyclohexanecarboxylate
SMILES[C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C3CCCCC3)c3c(c(OC(=O)C4CCCCC4)c2S1)C1c2ccccc2C3c2ccccc21
InChIInChI=1S/C38H32N2O4S2/c1-40-27(20-39)38-45-34-32(43-36(41)21-12-4-2-5-13-21)30-28-23-16-8-10-18-25(23)29(26-19-11-9-17-24(26)28)31(30)33(35(34)46-38)44-37(42)22-14-6-3-7-15-22/h8-11,16-19,21-22,28-29H,2-7,12-15H2
InChIKeyAGISGNKPOPDGIS-UHFFFAOYSA-N
XLogP9.45
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-[cyano(isocyano)methylidene]-9-(cyclohexanecarbonyloxy)-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] cyclohexanecarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[cyano(isocyano)methylidene]-9-(cyclohexanecarbonyloxy)-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] cyclohexanecarboxylate?
The IUPAC name of [6-[cyano(isocyano)methylidene]-9-(cyclohexanecarbonyloxy)-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] cyclohexanecarboxylate (CID 58453141) is [6-[cyano(isocyano)methylidene]-9-(cyclohexanecarbonyloxy)-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] cyclohexanecarboxylate.
What is the SMILES notation for [6-[cyano(isocyano)methylidene]-9-(cyclohexanecarbonyloxy)-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] cyclohexanecarboxylate?
The canonical SMILES for [6-[cyano(isocyano)methylidene]-9-(cyclohexanecarbonyloxy)-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] cyclohexanecarboxylate is [C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C3CCCCC3)c3c(c(OC(=O)C4CCCCC4)c2S1)C1c2ccccc2C3c2ccccc21.
What is the InChIKey of [6-[cyano(isocyano)methylidene]-9-(cyclohexanecarbonyloxy)-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] cyclohexanecarboxylate?
The InChIKey is AGISGNKPOPDGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2O4S2/c1-40-27(20-39)38-45-34-32(43-36(41)21-12-4-2-5-13-21)30-28-23-16-8-10-18-25(23)29(26-19-11-9-17-24(26)28)31(30)33(35(34)46-38)44-37(42)22-14-6-3-7-15-22/h8-11,16-19,21-22,28-29H,2-7,12-15H2.
What are the key properties of [6-[cyano(isocyano)methylidene]-9-(cyclohexanecarbonyloxy)-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] cyclohexanecarboxylate?
[6-[cyano(isocyano)methylidene]-9-(cyclohexanecarbonyloxy)-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] cyclohexanecarboxylate has a molecular weight of 644.82 g/mol, XLogP of 9.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[cyano(isocyano)methylidene]-9-(cyclohexanecarbonyloxy)-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] cyclohexanecarboxylate is sourced from PubChem (CID 58453141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).