[2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiol-4-yl]methyl naphthalene-2-carboxylate

C35H26O2S4 — CID 10651327

About [2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiol-4-yl]methyl naphthalene-2-carboxylate

[2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiol-4-yl]methyl naphthalene-2-carboxylate (PubChem CID 10651327) has the molecular formula C35H26O2S4 and a molecular weight of 606.86 g/mol. Its IUPAC name is [2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiol-4-yl]methyl naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiol-4-yl]methyl naphthalene-2-carboxylate
• PubChem CID: 10651327
• Molecular Formula: C35H26O2S4
• Molecular Weight: 606.86 g/mol
• Exact Mass: 606.08
• IUPAC Name: [2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiol-4-yl]methyl naphthalene-2-carboxylate
• SMILES: CC1=C(C)SC(=c2c3ccccc3c(=C3SC(C)=C(COC(=O)c4ccc5ccccc5c4)S3)c3ccccc23)S1
• InChI: InChI=1S/C35H26O2S4/c1-20-21(2)39-34(38-20)31-26-12-6-8-14-28(26)32(29-15-9-7-13-27(29)31)35-40-22(3)30(41-35)19-37-33(36)25-17-16-23-10-4-5-11-24(23)18-25/h4-18H,19H2,1-3H3
• InChIKey: RNVLCJCQRUUOGK-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 26.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.86
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiol-4-yl]methyl naphthalene-2-carboxylate?

The IUPAC name of [2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiol-4-yl]methyl naphthalene-2-carboxylate (CID 10651327) is [2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiol-4-yl]methyl naphthalene-2-carboxylate.

What is the SMILES notation for [2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiol-4-yl]methyl naphthalene-2-carboxylate?

The canonical SMILES for [2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiol-4-yl]methyl naphthalene-2-carboxylate is CC1=C(C)SC(=c2c3ccccc3c(=C3SC(C)=C(COC(=O)c4ccc5ccccc5c4)S3)c3ccccc23)S1.

What is the InChIKey of [2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiol-4-yl]methyl naphthalene-2-carboxylate?

The InChIKey is RNVLCJCQRUUOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26O2S4/c1-20-21(2)39-34(38-20)31-26-12-6-8-14-28(26)32(29-15-9-7-13-27(29)31)35-40-22(3)30(41-35)19-37-33(36)25-17-16-23-10-4-5-11-24(23)18-25/h4-18H,19H2,1-3H3.

What are the key properties of [2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiol-4-yl]methyl naphthalene-2-carboxylate?

[2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiol-4-yl]methyl naphthalene-2-carboxylate has a molecular weight of 606.86 g/mol, XLogP of 9.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiol-4-yl]methyl naphthalene-2-carboxylate is sourced from PubChem (CID 10651327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).