2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole

C31H23NO2S7 — CID 10963397

About 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole

2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole (PubChem CID 10963397) has the molecular formula C31H23NO2S7 and a molecular weight of 666.00 g/mol. Its IUPAC name is 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole.

Molecular Properties

• Compound Name: 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
• PubChem CID: 10963397
• Molecular Formula: C31H23NO2S7
• Molecular Weight: 666.00 g/mol
• Exact Mass: 664.98
• IUPAC Name: 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
• SMILES: CSC1=C(SC)SC(=c2c3ccccc3c(=C3Sc4cn(S(=O)(=O)c5ccc(C)cc5)cc4S3)c3ccccc23)S1
• InChI: InChI=1S/C31H23NO2S7/c1-18-12-14-19(15-13-18)41(33,34)32-16-24-25(17-32)38-28(37-24)26-20-8-4-6-10-22(20)27(23-11-7-5-9-21(23)26)29-39-30(35-2)31(36-3)40-29/h4-17H,1-3H3
• InChIKey: NWJQLRLTOCITHK-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 39.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.00
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole?

The IUPAC name of 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole (CID 10963397) is 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole.

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

The canonical SMILES for 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole is CSC1=C(SC)SC(=c2c3ccccc3c(=C3Sc4cn(S(=O)(=O)c5ccc(C)cc5)cc4S3)c3ccccc23)S1.

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

The InChIKey is NWJQLRLTOCITHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23NO2S7/c1-18-12-14-19(15-13-18)41(33,34)32-16-24-25(17-32)38-28(37-24)26-20-8-4-6-10-22(20)27(23-11-7-5-9-21(23)26)29-39-30(35-2)31(36-3)40-29/h4-17H,1-3H3.

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

2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole has a molecular weight of 666.00 g/mol, XLogP of 8.70, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole is sourced from PubChem (CID 10963397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).