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

C30H29NS6 — CID 10919062

IUPAC2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole
SMILESCCCCSC1=C(SCCCC)SC(=c2c3ccccc3c(=C3Sc4c[nH]cc4S3)c3ccccc23)S1
InChIInChI=1S/C30H29NS6/c1-3-5-15-32-29-30(33-16-6-4-2)37-28(36-29)26-21-13-9-7-11-19(21)25(20-12-8-10-14-22(20)26)27-34-23-17-31-18-24(23)35-27/h7-14,17-18,31H,3-6,15-16H2,1-2H3
InChIKeyNPVSTBYFCDLDBN-UHFFFAOYSA-N
MW595.97 g/mol
LogP10.02
Rot. Bonds8

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

2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole (PubChem CID 10919062) has the molecular formula C30H29NS6 and a molecular weight of 595.97 g/mol. Its IUPAC name is 2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole.

Molecular Properties

Compound Name2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole
PubChem CID10919062
Molecular FormulaC30H29NS6
Molecular Weight595.97 g/mol
Exact Mass595.06
IUPAC Name2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole
SMILESCCCCSC1=C(SCCCC)SC(=c2c3ccccc3c(=C3Sc4c[nH]cc4S3)c3ccccc23)S1
InChIInChI=1S/C30H29NS6/c1-3-5-15-32-29-30(33-16-6-4-2)37-28(36-29)26-21-13-9-7-11-19(21)25(20-12-8-10-14-22(20)26)27-34-23-17-31-18-24(23)35-27/h7-14,17-18,31H,3-6,15-16H2,1-2H3
InChIKeyNPVSTBYFCDLDBN-UHFFFAOYSA-N
XLogP10.02
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.97
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole
CID 10864155
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(butylsulfanyl)-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(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole (CID 10919062) is 2-[10-[4,5-bis(butylsulfanyl)-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(butylsulfanyl)-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(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole is CCCCSC1=C(SCCCC)SC(=c2c3ccccc3c(=C3Sc4c[nH]cc4S3)c3ccccc23)S1.
What is the InChIKey of 2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole?
The InChIKey is NPVSTBYFCDLDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NS6/c1-3-5-15-32-29-30(33-16-6-4-2)37-28(36-29)26-21-13-9-7-11-19(21)25(20-12-8-10-14-22(20)26)27-34-23-17-31-18-24(23)35-27/h7-14,17-18,31H,3-6,15-16H2,1-2H3.
What are the key properties of 2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole?
2-[10-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole has a molecular weight of 595.97 g/mol, XLogP of 10.02, 8 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(butylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole is sourced from PubChem (CID 10919062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).