2-[10-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]anthracen-9-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole

C38H28S8 — CID 101362899

About 2-[10-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]anthracen-9-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole

2-[10-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]anthracen-9-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole (PubChem CID 101362899) has the molecular formula C38H28S8 and a molecular weight of 741.18 g/mol. Its IUPAC name is 2-[10-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]anthracen-9-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole.

Molecular Properties

• Compound Name: 2-[10-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]anthracen-9-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole
• PubChem CID: 101362899
• Molecular Formula: C38H28S8
• Molecular Weight: 741.18 g/mol
• Exact Mass: 740.00
• IUPAC Name: 2-[10-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]anthracen-9-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole
• SMILES: CSC1=C(SC)SC(=c2c3ccccc3c(=c3c4ccccc4c(=C4SC(SC)=C(SC)S4)c4ccccc34)c3ccccc23)S1
• InChI: InChI=1S/C38H28S8/c1-39-35-36(40-2)44-33(43-35)31-25-17-9-5-13-21(25)29(22-14-6-10-18-26(22)31)30-23-15-7-11-19-27(23)32(28-20-12-8-16-24(28)30)34-45-37(41-3)38(42-4)46-34/h5-20H,1-4H3
• InChIKey: QXLYDGDLMRYDQI-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 0.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.18
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]anthracen-9-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole?

The IUPAC name of 2-[10-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]anthracen-9-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole (CID 101362899) is 2-[10-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]anthracen-9-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole.

What is the SMILES notation for 2-[10-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]anthracen-9-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole?

The canonical SMILES for 2-[10-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]anthracen-9-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole is CSC1=C(SC)SC(=c2c3ccccc3c(=c3c4ccccc4c(=C4SC(SC)=C(SC)S4)c4ccccc34)c3ccccc23)S1.

What is the InChIKey of 2-[10-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]anthracen-9-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole?

The InChIKey is QXLYDGDLMRYDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28S8/c1-39-35-36(40-2)44-33(43-35)31-25-17-9-5-13-21(25)29(22-14-6-10-18-26(22)31)30-23-15-7-11-19-27(23)32(28-20-12-8-16-24(28)30)34-45-37(41-3)38(42-4)46-34/h5-20H,1-4H3.

What are the key properties of 2-[10-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]anthracen-9-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole?

2-[10-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]anthracen-9-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole has a molecular weight of 741.18 g/mol, XLogP of 12.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]anthracen-9-ylidene]-4,5-bis(methylsulfanyl)-1,3-dithiole is sourced from PubChem (CID 101362899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).