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

C24H17NS6 — CID 10864155

IUPAC2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole
SMILESCSC1=C(SC)SC(=c2c3ccccc3c(=C3Sc4c[nH]cc4S3)c3ccccc23)S1
InChIInChI=1S/C24H17NS6/c1-26-23-24(27-2)31-22(30-23)20-15-9-5-3-7-13(15)19(14-8-4-6-10-16(14)20)21-28-17-11-25-12-18(17)29-21/h3-12,25H,1-2H3
InChIKeyQALMGMYITYHFEG-UHFFFAOYSA-N
MW511.81 g/mol
LogP7.68
Rot. Bonds2

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

2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole (PubChem CID 10864155) has the molecular formula C24H17NS6 and a molecular weight of 511.81 g/mol. Its IUPAC name is 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole.

Molecular Properties

Compound Name2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole
PubChem CID10864155
Molecular FormulaC24H17NS6
Molecular Weight511.81 g/mol
Exact Mass510.97
IUPAC Name2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole
SMILESCSC1=C(SC)SC(=c2c3ccccc3c(=C3Sc4c[nH]cc4S3)c3ccccc23)S1
InChIInChI=1S/C24H17NS6/c1-26-23-24(27-2)31-22(30-23)20-15-9-5-3-7-13(15)19(14-8-4-6-10-16(14)20)21-28-17-11-25-12-18(17)29-21/h3-12,25H,1-2H3
InChIKeyQALMGMYITYHFEG-UHFFFAOYSA-N
XLogP7.68
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.81
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole
CID 10919062
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
2-[10-[4,5-Bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methyl-[1,3]dithiolo[4,5-c]pyrrole
CID 11767241
3-[2,3-bis(ethenyl)phenyl]-4-methylsulfanyl-1H-pyrrole
CID 144094903
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

Frequently Asked Questions

What is the IUPAC name of 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[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]-5H-[1,3]dithiolo[4,5-c]pyrrole (CID 10864155) is 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[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]-5H-[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]-5H-[1,3]dithiolo[4,5-c]pyrrole is CSC1=C(SC)SC(=c2c3ccccc3c(=C3Sc4c[nH]cc4S3)c3ccccc23)S1.
What is the InChIKey of 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole?
The InChIKey is QALMGMYITYHFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NS6/c1-26-23-24(27-2)31-22(30-23)20-15-9-5-3-7-13(15)19(14-8-4-6-10-16(14)20)21-28-17-11-25-12-18(17)29-21/h3-12,25H,1-2H3.
What are the key properties of 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole?
2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole has a molecular weight of 511.81 g/mol, XLogP of 7.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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]-5H-[1,3]dithiolo[4,5-c]pyrrole is sourced from PubChem (CID 10864155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).