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

C37H35NO2S7 — CID 11018103

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

2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole (PubChem CID 11018103) has the molecular formula C37H35NO2S7 and a molecular weight of 750.16 g/mol. Its IUPAC name is 2-[10-[4,5-bis(butylsulfanyl)-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(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
• PubChem CID: 11018103
• Molecular Formula: C37H35NO2S7
• Molecular Weight: 750.16 g/mol
• Exact Mass: 749.07
• IUPAC Name: 2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole
• SMILES: CCCCSC1=C(SCCCC)SC(=c2c3ccccc3c(=C3Sc4cn(S(=O)(=O)c5ccc(C)cc5)cc4S3)c3ccccc23)S1
• InChI: InChI=1S/C37H35NO2S7/c1-4-6-20-41-36-37(42-21-7-5-2)46-35(45-36)33-28-14-10-8-12-26(28)32(27-13-9-11-15-29(27)33)34-43-30-22-38(23-31(30)44-34)47(39,40)25-18-16-24(3)17-19-25/h8-19,22-23H,4-7,20-21H2,1-3H3
• InChIKey: YFJTUPFESDTSNI-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 39.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.16
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[10-[4,5-bis(butylsulfanyl)-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(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole (CID 11018103) is 2-[10-[4,5-bis(butylsulfanyl)-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(butylsulfanyl)-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(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole is CCCCSC1=C(SCCCC)SC(=c2c3ccccc3c(=C3Sc4cn(S(=O)(=O)c5ccc(C)cc5)cc4S3)c3ccccc23)S1.

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

The InChIKey is YFJTUPFESDTSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35NO2S7/c1-4-6-20-41-36-37(42-21-7-5-2)46-35(45-36)33-28-14-10-8-12-26(28)32(27-13-9-11-15-29(27)33)34-43-30-22-38(23-31(30)44-34)47(39,40)25-18-16-24(3)17-19-25/h8-19,22-23H,4-7,20-21H2,1-3H3.

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

2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole has a molecular weight of 750.16 g/mol, XLogP of 11.04, 10 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(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-(4-methylphenyl)sulfonyl-[1,3]dithiolo[4,5-c]pyrrole is sourced from PubChem (CID 11018103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).